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# Photoproduction of isolated photons at HERA in NLO QCD

## 1 Introduction

The production in the $`ep`$ collision of the prompt photon with large transverse momentum $`p_T`$ is considered. Such reaction is dominated by events with almost real photons mediating the $`ep`$ interaction, $`Q^20`$, so in practice we deal with the photoproduction of the prompt photon (called also Deep Inelastic Compton (DIC) scattering). The photon emitted by the electron may interact with the proton partons directly or as a resolved one. Analogously, the observed final photon may arise directly from hard partonic subprocesses or from fragmentation processes, where a quark or a gluon decays into $`\gamma `$.

The importance of the DIC process in the $`ep`$ collision for testing the Parton Model and then the Quantum Chromodynamics was studied previously by many authors -. Measurements were performed at the HERA $`ep`$ collider by the ZEUS group -, and , also the H1 Collaboration has presented preliminary results . In these experiments events with isolated photons were included in the analysis, i.e. with a restriction imposed on the hadronic energy detected close to the photon. The corresponding cross sections for the photoproduction of an isolated photon and of an isolated photon plus jet were calculated in QCD in next-to-leading order (NLO) \- . There exists analogous calculation for the large-$`Q^2`$ case (DIS events) .

In this talk the results of the NLO QCD calculation for the DIC process with an isolated photon at the HERA $`ep`$ collider are presented . We consider the parton distributions in the photon and parton fragmentation into the photon as quantities of order $`\alpha _{em}`$. We emphasize the importance of the box diagram $`\gamma g\gamma g`$, being the higher order process, in description of the data. Our approach differs from the NLO approach - by set of subprocesses included in the analysis. The comparison of our predictions (KZ)  with the results obtained by L.E. Gordon (LG)  and M. Fontannaz et al. (FGH)  and with data measured by ZEUS group  is presented.

## 2 The NLO calculation for $`\gamma p\gamma X`$ – general discussion

Different approaches to the NLO calculations of cross sections for hadronic processes involving resolved photons exist in literature, see discussion in  and . Here we discuss how the NLO QCD calculations, based on the DGLAP approach, are being performed for the DIC cross section (fig. 1,left),

$$\gamma p\gamma X,$$
(1)
where the final photon is produced with large transverse momentum, $`p_T\mathrm{\Lambda }_{QCD}`$.

The Born level contribution to the cross section for the DIC process (1), i.e. the lowest order in the strong coupling $`\alpha _s`$ term, arises from the Compton process on the quark (fig. 1,right ):

$$\gamma q\gamma q.$$
(2)
It gives the \[$`\alpha _{em}^2`$\] order contribution to the partonic cross section. At the same $`\alpha _{em}^2`$ order it contributes to the hadronic cross section for the process $`\gamma p\gamma X`$.

The Parton Model (PM) prediction for the DIC process (1), which applies for $`x_T=2p_T/\sqrt{S}𝒪(1)`$, relies solely on the Born contribution (2, namely:

$$d\sigma ^{\gamma p\gamma X}=\underset{q}{}𝑑x_pq_p(x_p)𝑑\widehat{\sigma }^{\gamma q\gamma q},$$
(3)
where $`q_p`$ is the quark density in the proton and $`d\sigma ^{\gamma p\gamma X}`$ ($`d\widehat{\sigma }^{\gamma q\gamma q}`$) stands for the hadronic (partonic) cross section. In the QCD improved PM the cross section is given by (3), however with scale dependent quark densities. For semihard processes, where $`x_T1`$, the prediction based on the process (2) only is not a sufficient approximation, and one should also consider the contributions corresponding to the collinear showers, involving hadronic-like interactions of the photon(s). There are two classes of such contributions: single resolved photon processes with resolved initial $`or`$ final photon, and double resolved photon processes with both the initial $`and`$ the final photon resolved (figs. 2). They correspond to partonic cross sections of orders \[$`\alpha _{em}\alpha _s`$\] (single resolved) and \[$`\alpha _s^2`$\] (double resolved). If one takes into account that partonic densities in the photon and the parton fragmentation into the photon are of order $`\alpha _{em}`$, then the contributions to the hadronic cross section from these resolved photon processes are $`\alpha _{em}^2\alpha _s`$ and $`\alpha _{em}^2\alpha _s^2`$, respectively. Both single and double resolved photon contributions are included in the standard LL QCD analyses of the DIC process .

To obtain the NLO QCD predictions for the process (1) the $`\alpha _s`$ corrections to the lowest order process (2) have to be calculated leading to terms of order $`\alpha _{em}^2\alpha _s`$  (fig. 3). In these $`\alpha _{em}^2\alpha _s`$ contributions there are collinear singularities to be subtracted and shifted into corresponding quark densities or fragmentation functions. This way the single resolved photon contribution appears in the calculation of the $`\alpha _s`$ corrections to the Born process. It is worth noticing that in the NLO expression for the cross section there are no collinear singularities which would lead to the double resolved photon contributions. It indicates that taking into account \[$`\alpha _s^2`$\] subprocesses, associated with both the initial and final photons resolved, goes beyond the accuracy of the NLO calculation. This will be consistent within the NNLO approach, where $`\alpha _s^2`$ correction to the Born term and $`\alpha _s`$ correction to the single resolved terms should be included, all giving the same $`\alpha _{em}^2\alpha _s^2`$ order contribution to the hadronic cross sections.

The other set of diagrams is considered by some authors - and  in the NLO approach to DIC process (1). This approach, which we will call “$`1/\alpha _s`$” approach, is motivated by large logarithms of $`Q^2`$ in the $`F_2^\gamma `$ existing already in the PM. By expressing $`\mathrm{ln}(Q^2/\mathrm{\Lambda }_{QCD}^2)`$ as $`1/\alpha _s`$ one treats the parton densities in photon (and parton fragmentation into the photon) as proportional to $`\alpha _{em}/\alpha _s`$ (see e.g. -,,- and  ). By applying this method to the DIC process, we see that the single resolved photon contribution to the cross section for the process $`\gamma p\gamma X`$ becomes of the same order as the Born term.The same is also observed for the double resolved photon contribution. Namely, we have for the Born, single and double resolved photon contributions:

$$1[\alpha _{em}^2]1=\alpha _{em}^2,\frac{\alpha _{em}}{\alpha _s}[\alpha _{em}\alpha _s]1=\alpha _{em}^2,\frac{\alpha _{em}}{\alpha _s}[\alpha _s^2]\frac{\alpha _{em}}{\alpha _s}=\alpha _{em}^2.$$

In such counting, the same $`\alpha _{em}^2`$ order contributions to the hadronic cross section are given by the direct Born process, single and double resolved photon processes although they correspond to quite different final states (observe a lack of the remnant of the photon in the direct process). Moreover, they constitute the lowest order (in the strong coupling constant) term in the perturbative expansion, actually the zeroth order, so the direct dependence of the cross section on the strong coupling constant is absent. Some of these terms correspond to the hard processes involving gluons, still there are no terms proportional to $`\alpha _s`$ coupling!

In the “$`1/\alpha _s`$” approach the $`\alpha _s`$ correction to the Born cross section, the single and to the double resolved photon contributions are included in the NLO calculation, since all of them give terms of the same order, $`\alpha _{em}^2\alpha _s`$, see -, .

To summarize, the first approach starts with one basic, direct subprocess as in the PM (eq. 2), while the second approach with three different types of subprocesses (as in the standard LL calculation). Obviously, some of NNLO terms in the first method belong to the NLO terms in the second one.

In this paper we apply the first type of NLO approach to the DIC process, in particular

we take into account the following subprocesses:
$``$ the Born contribution (2) (fig. 1, left);
$``$ the finite $`\alpha _s`$ corrections to the Born diagram (so called K-term) from virtual gluon exchange, real gluon emission (fig. 3, left and center), and the process $`\gamma gq\overline{q}\gamma `$;
$``$ two types of single resolved photon contributions, with resolved initial and final photons (fig. 2, left and center).

Besides the above full NLO set, we will include two terms of order $`\alpha _{em}^2\alpha _s^2`$ (formally from the NNLO set): the double resolved contributions (fig. 2,right) and the direct diagram (box) $`\gamma g\gamma g`$  (fig. 3,right), since they were found to be large -.

The cross section for the $`\gamma p\gamma X`$ scattering has the following form:

$`E_\gamma {\displaystyle \frac{d^3\sigma ^{\gamma p\gamma X}}{d^3p_\gamma }}={\displaystyle \underset{b}{}}{\displaystyle 𝑑xf_{b/p}(x,\overline{Q}^2)\frac{\alpha _s(\overline{Q}^2)}{2\pi ^2\widehat{s}}K_b}+`$
$`+{\displaystyle \underset{abc}{}}{\displaystyle \frac{dz}{z^2}𝑑x_\gamma 𝑑xf_{a/\gamma }(x_\gamma ,\overline{Q}^2)f_{b/p}(x,\overline{Q}^2)D_{\gamma /c}(z,\overline{Q}^2)E_\gamma \frac{d^3\sigma ^{abcd}}{d^3p_\gamma }}.`$ (4)
The first term is the K-term, and the second one stands for the sum over all other contributions including the Born term. The $`f_{a/\gamma }`$ ($`f_{b/p}`$) is a $`a`$ ($`b`$)-parton distribution in the photon (proton) while the $`D_{\gamma /c}`$ is a $`c`$-parton fragmentation function. For the direct initial (final) photon, where $`a=\gamma `$ ($`c=\gamma `$), we take $`f_{a/\gamma }=\delta (x_\gamma 1)`$ ($`D_{\gamma /c}=\delta (z1)`$) (the Born contribution is obtained for $`a=\gamma `$, $`b=q`$ and $`c=\gamma `$). The variables $`x_\gamma `$, $`x`$ and $`z`$ stand for the fraction of the initial photon, proton, and $`c`$-parton momenta taken by the $`a`$-parton, $`b`$-parton, and the final photon, respectively.

## 3 The isolation

In order to observe photons originating from a hard subprocess one should reduce backgrounds, mainly from $`\pi ^0`$’s and $`\gamma `$’s radiated from final state hadrons. To achieve this, isolation cuts on the observed photon are introduced in experimental analyses. The isolation cuts are defined by demanding that the sum of transverse hadronic energy within a cone of radius $`R`$ around the final photon, where the radius $`R`$ is defined in the rapidity and azimuthal angle space, should be smaller than the final photon transverse energy multiplied by a small parameter $`ϵ`$: $`_{hadrons}E_{Th}<ϵE_{T\gamma }`$ 111Some aspects of the QCD calculation of the isolated photon production are discussed in ..

The simplest way to calculate the differential cross section for an isolated photon, $`d\sigma _{isol}`$, is to calculate the difference of a non-isolated differential cross section, $`d\sigma _{nonisol}`$, and a subtraction term, which corresponds to cuts opposite to the isolation cuts $`d\sigma _{sub}`$ -: $`d\sigma _{isol}=d\sigma _{nonisol}d\sigma _{sub}.`$

Note that in practice the isolation cuts are imposed only when calculating the K-term, and the contributions involving fragmentation function (resolved final photon). In calculation of the subtraction term for the $`K`$-term we applied a small-$`\delta `$ approximation, see  222 This small $`\delta `$ approximation seems to be an accurate analytic technique for including isolation effects in NLO calculations (also for $`R`$ = 1), see discussion in .. Presently we are working on calculations of the cross sections for the $`\gamma `$ and $`\gamma `$+jet photoproduction using for a comparison the space slicing method , as in .

## 4 The results and comparison with data

We consider the production of photons with large transverse momentum, $`p_T\mathrm{\Lambda }_{QCD}`$, in the $`ep`$ scattering, $`epe\gamma X`$, at the HERA collider using the equivalent photon (Williams-Weizsäcker) approximation :

$`d\sigma ^{epe\gamma X}={\displaystyle G_{\gamma /e}(y)𝑑\sigma ^{\gamma p\gamma X}𝑑y},`$ (5)
where $`y`$ is (in the laboratory frame) a fraction of the initial electron energy taken by the photon :

$`G_{\gamma /e}(y)={\displaystyle \frac{\alpha _{em}}{2\pi }}\{{\displaystyle \frac{1+(1y)^2}{y}}\mathrm{ln}[{\displaystyle \frac{Q_{max}^2(1y)}{m_e^2y^2}}]{\displaystyle \frac{2}{y}}(1y{\displaystyle \frac{m_e^2y^2}{Q_{max}^2}})\},`$ (6)
with $`m_e`$ being the electron mass. We assume $`Q_{max}^2`$ equal to 1 GeV2, as in the recent photoproduction measurements at the HERA collider. We neglect the large $`p_T`$ photon emission from the electron .

The results for the non-isolated and isolated photon cross sections are obtained in NLO accuracy with additional NNLO terms, as discussed above. We take the HERA collider energies: $`E_e`$=27.5 GeV and $`E_p`$=820 GeV , and the $`p_T`$ range of the final photon between 5 and 20 GeV ($`x_T`$ from 0.03 to 0.13). The $`\overline{\mathrm{MS}}`$ scheme with a hard (renormalization, factorization) scale $`\overline{Q}`$ equal $`p_T`$ (also $`\overline{Q}=p_T/2`$ and $`2p_T`$) was applied. We assume the number of active (massless) flavors to be $`N_f`$=4 (and for comparison also $`N_f`$=3 and 5). The two-loop coupling constant $`\alpha _s`$ is used with $`\mathrm{\Lambda }_{QCD}`$=0.365, 0.320 and 0.220 GeV for $`N_f`$=3, 4 and 5, respectively, as fitted by us to the experimental value of $`\alpha _s(M_Z)=0.1177`$ .

We use the GRV parametrizations of the proton structure function (NLO and LO) , the photon structure function (NLO and LO) , and the fragmentation function (NLO) . For comparison other parametrizations were also used: DO , ACFGP , CTEQ , MRST  and GS . As the reference we take the GRV NLO set of parton distributions -, $`N_f=4`$, $`\mathrm{\Lambda }_{QCD}=320`$ GeV and $`\overline{Q}=p_T`$.

### 4.1 Non-isolated versus isolated photon cross section

We have studied the $`p_T`$ distribution for the produced final photon without any cut and found that it decreases by three orders of magnitude when $`p_T`$ increases from 4 GeV to 20 GeV (not shown). Obviously the most important contribution is coming from the lowest $`p_T`$ region, where the resolved photon processes dominate. The total NLO cross section integrated over $`p_T`$ range from 5 to 10 GeV, is equal to 226 pb, with individual contributions equal to: $`Born=36.3\%`$, $`single`$ $`resolved=35.1\%`$, $`double`$ $`resolved=18.7\%`$, $`box=6.2\%`$, $`K`$-$`term`$=3.9%, so the single resolved photon processes give a contribution comparable to the Born term. Also the double resolved photon processes are important. The direct box diagram ($`\gamma g\gamma g`$) gives 17% of the Born ($`\gamma q\gamma q`$) contribution. Such relatively large contribution is partially due to large gluonic content of the proton at small $`x_p`$.

The differential cross section for the final photon rapidity, $`d\sigma /d\eta _\gamma `$, for the non-isolated photon and for the photon isolated with various cones (various $`ϵ`$, $`R`$) was studied. The isolation cut suppresses the cross section significantly in the whole rapidity range(not shown). For $`ϵ`$=0.1 and $`R=1`$ the suppression is 17-23% at rapidities $`1.5<\eta _\gamma 4`$ 333The positive rapidity is pointed in the proton direction..

As expected, the cross section for fragmentation processes is strongly suppressed: after isolation it is lowered by a factor of 5. At the same time the QCD corrections to the Born diagram increase significantly, i.e. the contribution to the subtraction cross section, $`d\sigma _{sub}`$, due to this corrections is negative. The subtraction cross section, being a sum of negative QCD corrections and fragmentation contributions, is of course positive.

### 4.2 Other experimental cuts

In order to compare the results with data we fix $`R`$=1 and $`ϵ`$=0.1, which are the standard values used in both theoretical and experimental analyses, and consider other cuts imposed by the ZEUS group . Two types of the final state were measured in the ZEUS experiment: 1) an isolated photon with $`0.7\eta ^\gamma 0.9`$ and $`5p_T10`$ GeV; 2) an isolated photon plus jet with the photon rapidity and transverse momentum as above, the jet rapidity in the range $`1.5\eta ^{jet}1.8`$, and the jet transverse momentum $`p_T^{jet}5`$ GeV. Here we compare our NLO predictions with the ZEUS data from the first type of measurements . More results can be found in  and .

We have found (see ) that the cross section for a production of final $`\gamma `$ is strongly reduced, by 30-85%, in the positive rapidity region due to the limited energy range, $`0.2y0.9`$ (see also  for a similar conclusion). At negative rapidities the change due to the $`y`$-cut is weaker: 5-10% at $`1.2<\eta _\gamma 0.4`$ and 10-30% at other negative rapidities. Note however, that the Born term is reduced 3.5 times.

The role of various experimental cuts is illustrated in fig. 4, for the $`x_\gamma `$ distribution. The small $`x_\gamma `$ contributions are strongly, by two orders of magnitude, diminished by the photon rapidity cut. This shows that measurements at the central $`\eta ^\gamma `$ region ($`0.7\eta ^\gamma 0.9`$) are not too sensitive to the small $`x_\gamma `$ values in the photon, and can not be used presently for constraining eg. the gluon density in the photon.

### 4.3 The comparison with data

In fig. 5 (left) the comparison is made with ZEUS data for the $`p_T`$ distribution for isolated $`\gamma `$ for various $`N_f`$. A satisfactory agreement is obtained for $`N_f=4`$ (and 5). Note large difference between the results for $`N_f`$=4 and 3 due to the fourth power of electric charge.

The rapidity distribution is shown in fig. 5(right), where a good description of the data is obtained for $`N_f`$=4 and 5 in the rapidity region $`0.1\eta _\gamma 0.9`$. For $`0.7\eta _\gamma 0.1`$ our predictions lie mostly below the experimental points. This disagreement between predicted and measured cross sections is observed also for other theoretical calculations (LG,FGH) and for Monte Carlo simulations . In fig. 5(right) we present separately an effect due to the box subprocess (for $`N_f=4`$). It is clear that the box term enhances considerably the cross section in the measured rapidity region (by $`10\%`$). The double resolved photon contribution is also sizeable, although roughly two times smaller than the box one. Both these $`[\alpha _s^2]`$ contributions improve description of the data.

The predictions obtained using three different NLO parton densities in the photon (ACFGP , GRV  and GS ) are presented for $`N_f=4`$ in fig. 6 for $`\overline{Q}=p_T`$ (left) and for $`\overline{Q}=2p_T`$ (right) together with the ZEUS data . The results based on ACFGP and GRV parametrizations differ by less than 4% at rapidities $`\eta _\gamma <1`$ (at higher $`\eta _\gamma `$ the difference is bigger), and both give good description of the data in the rapidity range $`0.1\eta _\gamma 0.9`$ (for $`\overline{Q}=p_T`$ and $`\overline{Q}=2p_T`$). For $`0.7\eta _\gamma 0.1`$ none of the predictions is in agreement with the measured cross section. For $`\overline{Q}`$=$`p_T`$ (fig. 6left) the GS distribution leads to results considerably below ones obtained using ACFGP and GRV densities, especially in the rapidity region from roughly -1 to 1. This is due to a different treatment of the charm quark in the photon, namely in the GS approach the charm quark is absent for $`\overline{Q}^2`$ below 50 GeV2 \- contrary to GRV and ACFGP parametrizations where the charm threshold occurs at lower $`\overline{Q}^2`$. All the considered parton distributions give similar description of the data when the scale is changed to $`\overline{Q}=2p_T`$, since then $`\overline{Q}^2`$ is always above 50 GeV2. The (data-theory)/theory for the same cross section for the reference set (GRV) of parton parametrizations is presented in fig. 7.

In fig. 8 our predictions are compared to the ZEUS data divided into three ranges of $`y`$. Clearly the discussed above discrepancy between the data and the predictions for $`\eta ^\gamma <0.1`$ is coming mainly from the low $`y`$ region, $`0.2<y<0.32`$. In the high $`y`$ region, $`0.5<y<0.9`$, a good agreement is obtained for a whole measured rapidity region. This is not the case of LG and FGH results, which are in disagreement even for a large $`y`$ (mainly for rapidities above 0.1, see below).

We have also studied the dependence of our results on the choice of the parton distributions in the proton and parton fragmentation into the photon (not shown), and a small sensitivity was found. Only at minimal ($`\eta _\gamma <1`$) and maximal ($`4<\eta _\gamma `$) rapidity values this difference is larger, being at a level of $`3.58\%`$.

## 5 The theoretical uncertainties and comparison with other NLO analyses

In order to estimate the contribution due to missing higher order terms, we have studied the influence of the choice of the $`\overline{Q}`$ scale for the $`\eta _\gamma `$ distribution. Some of results can be found in fig. 6 for the GRV and ACFGP parton parametrizations. Around the maximum of the cross section at rapidities $`1\eta _\gamma 0`$ changing $`\overline{Q}`$ scale from $`p_T/2`$ to $`2p_T`$ leads to differences 4-6%. This small sensitivity of the results to the change of the scale is important since it indicates that the contribution from neglected NNLO and higher order terms is not significant. Note that individual contributions are strongly dependent on the choice of $`\overline{Q}`$, e.g. results for the single resolved processes vary by $`\pm `$10-20% at rapidities $`\eta _\gamma 1`$. Results are much more stable only when the sum of resolved processes and QCD corrections is considered. These results leads to expectation that our prediction should not differ too much from results based on larger set of diagrams.

As we discussed in Sec. 2, our NLO calculation of the DIC process differs from the “$`1/\alpha _s`$”-type NLO analysis presented in ref. - and , by set of diagrams included in the calculation. We do not take into account $`\alpha _s`$ corrections to the single and double resolved processes, which are beyond the NLO accuracy in our approach. On the other hand, we include the box diagram neglected in -, which however is taken into account in FGH analysis . (The double resolved subprocesses are included in all mentioned analyses.)

We compare now our results and the results of the LG calculation  (using $`N_f`$=4 and $`\overline{Q}=p_T`$) for the isolated final photon ($`R`$=1, $`ϵ`$=0.1) in the kinematical range as in the ZEUS analysis  (i.e. for $`0.7\eta ^\gamma 0.9`$ and $`0.2y0.9`$), see fig. 9(left). In fig. 9(right) a comparison is made for the FGH results  and the same data. The LG predictions (and FGH results) for $`d\sigma /dp_T`$ (with GRV parton parametrization) are about 20% higher than ours in the presented range of transverse momentum, $`4p_T20`$ GeV. For $`d\sigma /d\eta ^\gamma `$ cross section (with $`5p_T10`$ GeV) the biggest differences between our and LG predictions are at large $`y`$ range, what can be seen in fig. 10 (left). For $`y`$ range limited to low values only, 0.2 $`<y<`$ 0.32, the LG cross section is higher than ours by up to 20% at positive $`\eta _\gamma `$, while at negative $`\eta _\gamma `$ it is lower by up to 10%. For large $`y`$ values, 0.5 $`<y<`$ 0.9, where our predictions agree with data, the LG results are higher than ours by up to 80% (at $`\eta _\gamma `$ = 0.9). Not only the LG predictions are too high as compared to the data in the forward direction, similar effect especially for large $`y`$ is seen in the fig. 10(right), where the FGH results are compared with data. Our predictions as we discussed above are close to the data for $`\eta _\gamma `$ above 0.1, see figs. 78 and 10(left).

## 6 Summary

Results of the NLO calculation, with additional NNLO contributions from double resolved photon processes and box diagram, for the isolated $`\gamma `$ production in the DIC process at HERA are presented 444Our fortran code is available upon request from azem@fuw.edu.pl.. The role of the kinematical cuts used in the ZEUS measurement  are studied in detail.

The results obtained using GRV parametrizations agree with the data in shape and normalization for $`p_T`$ distribution. For $`\eta ^\gamma `$ distribution a good description of the data is obtained for $`\eta ^\gamma >0.1`$, while for $`\eta ^\gamma <0.1`$ the data usually lie above the predictions. This discrepancy arises mainly from the low $`y`$ region, $`0.2y0.32`$. The beyond NLO terms, especially a box contribution, improve the description of the data.

We have studied the theoretical uncertainty of results due to the choice of the renormalization/factorization scale: $`\overline{Q}=p_T/2,p_T,2p_T`$. At high rapidities $`\eta _\gamma >3`$, where the cross section is small, this uncertainty is 10-30%. In a wide range of rapidities, $`2\eta _\gamma 2`$, the dependence on the $`\overline{Q}`$ scale is small, below 6%. Since we include some NNLO diagrams in our NLO calculation, this stability of the predictions versus the change of the scale is especially important. The week dependence on the $`\overline{Q}`$ scale, and not large differences between LL and NLO predictions (below 20%) allows to conclude that theoretical uncertainties of our NLO calculations for an isolated photon production in the DIC process at HERA are relatively small.

We compared our results with the “$`1/\alpha _s`$” NLO calculations by LG and FGH, which are based on different set of subprocesses. The cross section $`d\sigma /dp_T`$ obtained by LG is about 20% higher than ours (for GRV photonic parton distributions), FGH prediction is closer to ours than the LG one, it lies between KZ and LG curves. For the cross section $`d\sigma /d\eta _\gamma `$ the difference between our results and LG/FGH ones is up to 35% at $`\eta _\gamma =0.9`$. The highest differences are present for high $`y`$ values only, $`0.5<y<0.9`$, where on the other hand our predictions are in agreement with the data. At low $`y`$ range, $`0.2<y<0.32`$, differences between our calculation and calculations done by LG and FGH are smaller and none of them describe the data well for rapidities below 0.1.

## 7 Acknowledgments

I would like to thank Andrzej Zembrzuski for his help in preparation of this talk and valuable discussions. The discussion with Jiri Chyla, Andreas Vogt, Bernd Kniehl, Michel Fontannaz and Werner Vogelsang is acknowledged. I would like to thank organizers for this stimulating workshop.
Supported in part by Polish State Committee for Scientific Research, grants number 2P03B05119 (2000-2001), and by European Commission 50th framework contract HPRN-CT-2000-00149.

## References


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# Variability of Soft X-ray Spectral Shape: Narrow-Line Seyfert 1 Galaxies versus Broad-Line Seyfert 1 Galaxies

## 1 Introduction

Narrow-line Seyfert 1 galaxies (NLS1s), a peculiar group of AGNs, are characterized by their optical line properties: H$`\beta `$ FWHM is not larger than 2000 km $`\mathrm{s}^1`$,the \[OIII\]$`\lambda `$5007$`\mathrm{\AA }`$ to H$`\beta `$ ratio is less than 3, and UV-optical spectrum is usually rich in high-ionization lines and Fe II emission multiplets (Osterbrock & Pogge Osterbrock1985 (1985) ). From the ROSAT All-Sky Survey it was found that about half of the AGNs in soft X-ray selected sample are NLS1s (Grupe Grupe1996 (1996)); in addition, Boller et al. (Boller1996 (1996)) revealed that the soft X-ray spectra of NLS1s are systematically steeper than those of Broad-line Seyfert 1 galaxies (BLS1s) and that an anti-correlation exists between the X-ray photon index and the FWHM of the H$`\beta `$ line, which provides strong evidence for a physical link of continuum emission and the dynamics of the broad line region. Moreover, it was discovered that NLS1s often show stronger X-ray variance than BLS1s (Boller et al. Boller1996 (1996), Leighly 1999a , Papadakis et al. Papadakis2001 (2001)). Some ROSAT (0.1-2 keV) observations revealed dramatic variability with giant flares, with flux increase by a factor of 3-5, within about a day (Boller 2000 for recent review). Best individual examples are IRAS 13224-3809, the flux of which varies about 2 times in 800 seconds (Boller et al. Boller1997 (1997)), PHL 1092 (Brandt et al. Brandt1999 (1999)) and PKS 0558-504 (Gliozzi et al. Gliozzi2001 (2001), Wang et al. Wang2001 (2001)). In general, these features are interpreted as the evidence for smaller black masses and higher accretion rate in NLS1s.

In the soft X-ray band below 2.0 keV, two principal components are found in the spectra of AGNs: a non-thermal power law emission which extends to hard X-ray band and a soft excess ( typically $`<`$ 0.5 keV ). The soft excess may be a thermal emission as the high energy tail of the Big Blue Bump (BBB), which is considered as the thermal emission from the hot accretion disk. NLS1s often contain a strong ’soft excess’ component above extrapolated hard X-ray power law (Boller et al. Boller1996 (1996), Leighly 1999b ). Which component dominates the variability of NLS1s? The extreme soft excess of NLS1s compared to BLS1s makes a first impression that their violent variability may be from the soft excess. If the variability is mainly from the soft excess, NLS1s at brighter states will show softer spectra. And if the variability is mainly from the power law excess, NLS1s at brighter states may show a harder spectrum, since the soft excess dominates the soft band under 0.5 keV. Thus, the spectral variability of NLS1s can be used to check the origin of the variability.

Although much attention was paid to the X-ray variability of NLS1s, most of the papers were on the time scales and amplitude, while seldom on the soft X-ray spectral shape. Spectral hardening during flux increasing was noted in three ROSAT observations of MARK 766 by Leighly (Leighly1996 (1996)). And Page et al. (Page1999 (1999)) further pointed out that the power law component of MARK 766 varied violently while the soft excess showed no detectable variability, and that the power law component became softer with increasing flux. Can the properties of MARK 766 be typical of NLS1s? To address the question about the variability of the soft excess and power law component, more NLS1s must be included.

In this paper we report the results of the correlation between Hardness Ratio 1 and Count Rates (HR1-CTs) of 8 NLS1s and 14 BLS1s. BLS1s are better for analyzing the behavior of the power law component since their soft excesses are generally much weaker than those of NLS1s. The 22 objects were all observed with ROSAT/PSPC in pointing mode. In sec. 2 we describe the observations and data reduction. The results are shown in Sec. 3, Sec. 4 contains our discussion; finally we take into conclusion in sec. 5.

## 2 The observations and data reduction

The data used in this paper are from ROSAT pointed observations of individual objects carried out during the period from days to years, using the X-ray telescope (XRT) on board the ROSAT observatory with PSPC on the focal plane (Trümper Trumper1983 (1983)). We selected AGNs from cross identification of Veron (1991)’s AGN catalogue with ROSAT pointed catalog. Using the ROSAT public archive of pointed observations, only sources with total X-ray photon counts more than 1000 are selected in order to obtain high quality X-ray spectrum. This yielded 214 AGNs. The data were processed for instrument corrections (such as the vignetting and the dead line effects) and background subsection using the EXSAS/MIDAS software.

The light curve for each AGN was obtained from original ROSAT observations with time binning of 400 seconds in three energy bands: 0.1-2.4 (total band), 0.1-0.4 (A band), 0.5-2.0 (B band) keV. Then, we picked up 22 Seyfert 1 galaxies or quasars of the 214 objects by the following criteria: 1) For each source the ratio of maximal CTs to minimal CTs is greater than 2, which assure the range of CTs variability is large enough; 2) The data points is not too scarce ($`>`$ 5) and they distribute in one diagram consecutively; 3) HR1 error is small ($`<40\%`$). These sources are of different types of AGNs, including 8 NLS1s, 14 BLS1s/QSOs.

## 3 Analysis of spectral shape variability

### 3.1 The results of HR1-CTs correlations

All these X-ray count rates in 0.1-2.4 keV band were gained from original ROSAT observations with time binning of 400 s. In addition, 4 energy bands are shown: A 0.1-0.4 keV, B 0.5-2.0 keV, C 0.5-0.9 keV, D 0.9-2.0 keV. The standard hardness ratios, HR1 and HR2, for ROSAT-PSPC data are defined as:

$$HR1=\frac{BA}{B+A},HR2=\frac{CD}{C+D}$$
(1)
”A” band is the most sensitive to the variability of the soft excess in the four ROSAT bands. The variability of the soft excess will show in the correlation between HR1 and count rates. In order to distinguish different variation trend of each object we fit the data through a linear formula (HR1=a+b$`\times `$CTs): When the slope b is a positive or negative value and its relative error is less than 50%, we think it has a positive or negative correlation; The other instances are of random or no clear correlations. The results of the HR1-CTs correlation of 8 NLS1s and 14 BLS1s/QSOs are listed in Table 1 and plotted in Fig. 1-3. The correlations are summarized as the following:

1. For eight NLS1s in the sample, six of them, MCG-6.30.15, MARK 335, PG 1404+226, MARK 766, WAS-61 and NGC 4051, show a positive HR1-CTs correlation. Both PG 1211+143 and TON S180 do not show any clear variation trend.
2. Seven of the fourteen BLS1s, NGC 7469, MARK 841, NGC 5548, NGC 3031, GQ COM, 3C 273.0 and IV ZW 29, demonstrate a negative HR1-CTs correlation. The rest objects show random variability.

NLS1s, as a group, statistically show the trend that the spectrum becomes harder when the count rates increase. Those BLS1s who show a clear HR1-CTs correlation all present an opposite trend, in other words, their soft X-ray spectra become softer with increasing flux.

In addition, we note that there exist some particular points in the HR1-CTs plot of several NLS1s such as NGC 4051 and WAS 61, which display a very high value of HR1 as the count rates are low, contrary to the statement above. A sudden fading of soft excess or a violent enhance of the power law component might interpret this hardening in the low state, but detailed analyses will be necessary, which is beyond the scope of this paper.

### 3.2 The variability: the soft excess vs. the power law component

Which component dominates the violent variability of NLS1s? If the violent variability of NLS1s is mainly from the soft excess, the ROSAT A band (0.1-0.4 keV) will be expected to change more than the B band (0.5-2.0 keV), and hence a negative HR1-CTs correlation is expected. The statistically positive HR1-CTs correlation of NLS1s shown above implies that the soft X-ray variability of these NLS1s mainly comes from the power law component, not from the soft excess. This is in agreement with the result from the detailed analysis about MARK 766 by Page et al. (Page1999 (1999)), who found that there was no detectable change of the soft excess while the power law component varied.

What is the spectral behavior of the power law component? Do NLS1s and BLS1s follow the same rule? The results about the BLS1s are better to answer the first question since the power law component generally dominated the soft X-ray emission of BLS1s. We have showed that the spectra of all the seven BLS1s showing clear HR1-CTs correlation become softer with increasing flux. For these BLS1s their power law components get softer when they are brighter. Our simple analysis of the HR1-CTs correlation of NLS1s could not reveal this question clearly and directly. Detailed study about Mark 766 by Page et al. (Page1999 (1999)) revealed that the power law component becomes softer when it becomes brighter, while variability of the soft excess and neutral absorbing column is not detected. The fact that the power law component becomes softer as it becomes brighter also was found in the cases of NGC 4051 and MCG 06-30-15 (Matsuoka et al. Matsuoka1990 (1990), Kunieda et al. Kunieda1992 (1992), Pounds et al. Pounds1986 (1986), Papadakis & Lawrence Papadakis1995 (1995)). Therefore, if MARK 766, NGC 4051 and MCG 06-30-15 are typical examples for NLS1s, the power law components of both NLS1s and BLS1s vary in the same way. This implies that the power law components of both NLS1s and BLS1s have the same physical origin. Two popular models for the power law X-ray component of radio quiet Seyfert galaxies, both of which are based on Compton upscattering of UV or soft X-ray photons from an accretion disk or optically thin plasma, predict that in the variation of a single source the power law slope is softer as the power law flux is higher (Done & Fabian Done1989 (1989), Torricelli-Ciamponi & Courvisier Tor1995 (1995)), exactly consistent with what we have found.

As shown in MARK 766, NGC 4051 and MCG 06-30-15, it is very interesting to note that, although the power law component becomes softer, their total spectra of NLS1s get harder with increasing flux. We suggest here that the properties of the soft excess take charge of the spectral variability difference between the NLS1s and BLS1s. We take the assumption that, for both NLS1s and BLS1s, the power law component gets softer with increasing flux, and the soft excess remains almost stable during the time scale of the observations. For typical NLS1s, the A band is dominated by the giant thermal soft excess, and B band is dominated by the power law component. The increase of the power law component will change the B band relatively more than the A band, since the A band is dominated by the stable soft excess. Therefore, although the increase of the power component makes the power law component softer, it turns out a harder spectrum when the power law component combines with the soft excess. For typical BLS1s, the total spectrum is dominated by the power law component, and thus behaves just as the power law component. For the NLS1s and BLS1s without clear HR1-CTs correlation, we guess that they occupy marginal soft excess.

## 4 Discussion: The X-ray properties of AGNs and the nature of the soft X-ray excess

### 4.1 The origin of the soft excess emission

Two kinds of models were proposed for the origin of the soft excess emission. One is that the soft excess is the high-energy tail of the big blue bump, which is considered as the thermal emission from the hot accretion disk (Ross, Fabian & Mineshige Ross1992 (1992)). The other is that the soft excess is from reprocessing of the power law component by optically thin corona (Guilbeit & Rees Guilbeit1988 (1988)), or by the surface of the accretion disc (Ross & Fabian Ross1993 (1993)). The variability properties of the soft excess and the power law component are useful to check these models.

We have showed that the soft excess is more stable than the power law component. This is consistent with the BBB origin of the soft X-ray excess. The BBB may have a longer variability time scale than the power law X-ray emission (Done et al. Done1990 (1990)). To survey the reprocessing models, the corona, or the accretion disc has to be large enough so that there is no obvious variability of the soft excess following the violent variation of the power law component during the ROSAT observations. It implies that the accretion disc, for its small size, will not be taken as the reprocessing mirror. In addition, the soft excess spectrum can be well fitted by one or two black body spectra, and hence is consistent with the shape expected from the high-energy tail of a hot accretion disk (e.g. Ross, Fabian & Mineshige Ross1992 (1992)). Therefore the BBB is the most promising origin of the soft excess emission.

### 4.2 The X-ray properties: NLS1s versus BLS1s

Although they were defined by Osterbrock and Pogge (Osterbrock1985 (1985)) according to their peculiar optical properties, NLS1s, compared to BLS1, show their most outstanding properties in the soft X-ray band. The first, NLS1s statistically have steeper X-ray spectra than BLS1s. The second, NLS1s often show shorter and stronger X-ray flux variability than BLS1s. The third, as found in this paper, the soft X-ray of NLS1s statistically become harder during total flux increase, whereas BLS1s often get softer.

The behavior of the soft excess takes charge of both the first and the third differences between NLS1s and BLS1s. The high $`\mathrm{L}/\mathrm{L}_{\mathrm{Edd}}`$ is popularly accepted as the explanation for the strong soft excess emission of NLS1s. It was first proposed by Pounds et al. (Pounds1995 (1995)), who noted a possible analogy of AGNs to Galactic Black Hole candidates whose soft X-ray spectra become steep in their high state. High accretion rate and thus high disk temperature cause the BBB to shift towards higher energies, so the high-energy tail of the BBB is apparent as the unusually strong and steep soft X-ray excess. Both high $`\mathrm{L}/\mathrm{L}_{\mathrm{Edd}}`$ and steep soft X-ray spectrum are also benefial to explain the narrow widths of the emission lines in NLS1s. If the Broad Line Region (BLR) scales as $`\mathrm{L}^{1/2}`$ and the emission clouds are gravitational virialized around the central massive BH, higher luminosity will keep the emission line clouds in BLR farther away from the center, and hence smaller velocity dispersion produces narrower lines. Furthermore, Wandel and Boller (Wandel1998 (1998)) suggested that AGNs with steeper X-ray spectra have stronger ionizing power, and hence have larger BLR and narrower emission lines than flat-spectrum AGNs with comparable luminosity.

The small black hole mass is considered as the driver for the violent and short-time scale variability of NLS1s (Boller et al. Boller1996 (1996), Laor Laor2000 (2000)). For the sample of Turner et al. (Turner1999 (1999)), Laor (Laor2000 (2000)) found a strong correlation between $`\sigma _{\mathrm{rms}}^2`$ and $`\mathrm{M}_{\mathrm{BH}}`$, which was even stronger than the correlation between $`\sigma _{\mathrm{rms}}^2`$ and $`\mathrm{H}\beta `$ FWHM. The tight correlation between $`\sigma _{\mathrm{rms}}^2`$ and $`\mathrm{M}_{\mathrm{BH}}`$ may be understood as the correlation between the variability and the size of the X-ray emitting region, which is supposed to scale with the mass of black hole. The results of reverberation mappings of AGNs have made it possible to estimate the mass of black hole with the $`\mathrm{H}\beta `$ FWHM and luminosity, i.e. $`\mathrm{M}_{\mathrm{BH}}\mathrm{FWHM}^2\mathrm{L}^\alpha `$, where $`\alpha `$ has the value of 0.5 or 0.7 from different samples (Peterson & Wandel Peterson1999 (1999), Wandel, Peterson & Malkan Wandel1999 (1999), Kaspi et al. Kaspi2000 (2000)). NLS1s have the smallest black hole in the type 1 Seyferts/QSOs because of their narrowest $`\mathrm{H}\beta `$ line (see Wandel et al. Wandel1999 (1999), and Laor Laor2000 (2000)).

## 5 Conclusions

We have presented spectral shape variability analysis of 22 Seyfert 1 galaxies by showing the HR1-CTs relation and found that 6 NLS1s display a positive HR1-CTs correlation in the sense that their spectra harden during overall flux increase, while 7 BLS1s demonstrate an anti-correlation, opposite to NLS1s. All the rest objects do not demonstrate any evident relation of HR1 versus CTs. The different spectral shape variability with increasing intensity can be due to a strong stable soft excess below 0.5 keV in NLS1s, while it is weak in BLS1s. At the same time, both types of objects share a common variable power law component, which softens during its flux increase. These results support the origin of soft excess from the BBB and the power law based on Compton upscattering of UV or soft X-ray photons from an accretion disk or optically thin plasma. Moreover, the different spectral variation is consistent with what is expected if NLS1s have smaller Black Hole masses and higher accretion rates. Thus, the distinct spectral variation trends may be characteristic of BLS1 and NLS1s.

###### Acknowledgements.

Acknowledgments We thank Dr. Luo Ali for helping us with data reduction and some software applications. Supports under Chinese NSF (19973014), the Pandeng Project, and the 973 Project (NKBRSF G19990754) are also gratefully acknowledged.


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# Cambridge DAMTP-2001-92October 2001 Glueballs and topology with 𝒪(𝑎)–improved lattice QCD.

## Abstract

We present evidence for unquenching effects in $`N_f=2`$, $`16^332`$ ensembles by comparing with ‘equivalent’ quenched data at $`\widehat{r}_05.0`$. A (small) VEV for torelons signals (weak) string breaking. A $`1520\%`$ reduction in the scalar glueball mass relative to quenched is argued to be (in part at least) a discretisation effect. We find a chiral suppression of the topological susceptibility consistent with expectations, and agreement between fermionic and gluonic methods for measuring the topological charge.

To study the effects of vacuum polarisation in QCD, we should vary the sea quark mass, $`m_q`$, having first removed discretisation effects. With confident continuum extrapolations of many lattice quantities unavailable, however, we must instead try to ‘freeze’ lattice artefacts. UKQCD does this by attempting to fix the lattice Sommer scale, $`\widehat{r}_05`$, as $`m_q`$ is changed. Variations due to residual changes in $`\widehat{r}_0`$ are further reduced by the the leading order discretisation errors for the $`𝒪(a)`$–improved action being quadratic, rather than linear, in the lattice spacing, $`a`$. An ‘equivalent’ value of $`\widehat{r}_0`$ is found in the quenched, ‘gluodynamical’ theory at coupling $`\beta _{\mathrm{Wil}}=5.93`$. Details of scales, parameters and matching can be found in . We use as a measure of $`m_q`$ the square of the pseudoscalar ‘pion’ mass. Circumflexes denote dimensionless lattice quantities.

The failure of experiments to detect unambiguous glueball states is believed to be a consequence of mixing between the light glueballs and $`q\overline{q}`$ states. A major goal of lattice QCD is to predict the mixing matrix elements, but the uncertainties in attempts so far  mean, however, that phenomenological attempts to describe the content (gluonic or $`q\overline{q}`$) of the scalar sector glueball candidates lead to widely differing results .

As a preliminary to a full mixing analysis , we study the light glueballs and winding flux tubes on UKQCD dynamical configurations and find, in common with , that accurate mass estimates are possible on moderately sized ensembles ($`40008000`$ HMC trajectories). Full results can be found in , along with a discussion of the applicability of the term ‘glueball’ when mixing is induced by vacuum polarisation.

On a spatial torus, Polyakov loops (PL) couple to colour flux tubes that close upon themselves through the periodic boundary with unit winding number. In the confining phase of gluodynamics such ‘torelons’ are stable, with the PL vacuum expectation value (VEV) zero even after operator improvement. To a first approximation the flux tube mass is the product of the string tension, $`\widehat{K}`$, and the spatial extent of the lattice, $`L`$.

Dynamical quarks break the centre symmetry that ensures the orthogonality of contractible and non-contractible operators. The PL can now have a non–zero VEV. This VEV should increase as $`m_q0`$ (and centre symmetry breaking gets worse) and, due to the spatially periodic fermionic boundary conditions, be negative. In a simple model it goes as $`(m_q)^L`$ for (moderately) heavy sea quarks . This is ‘string breaking’ of the confining flux tube, and Fig. 1 confirms this picture for improved PL VEVs. With the breaking of centre symmetry, mixings between torelons winding in different directions becomes possible. Also allowed is mixing between single (non-contractible) PL and (contractible) glueball operators. This should be the leading source of (mass reducing) finite volume effects in the scalar glueball: the double torelon that plays this rôle in the quenched theory is too heavy to figure here. Both mixings are very weak, however, as expected for a numerically small VEV, and we can be confident that finite volume effects are small for the scalar glueball. We can also thus use the torelon mass to obtain $`\widehat{K}`$, which agrees well with that from static interquark potential fits .

The masses of the lightest scalar and tensor states are shown in Fig. 2, with the ‘equivalent’ quenched results at $`\beta _{\mathrm{Wil}}=5.93`$, and the threshold for the scalar to decay to pseudoscalars. Whilst the (admittedly noisy) tensor mass shows no significant quenching effect, vacuum polarisation reduces the scalar mass by $`1520\%`$. The at most weak dependence of this figure on $`m_q`$ and the $`\pi \pi `$ threshold suggest it is an increased discretisation effect relative to the quenched theory, and that it may not persist in the continuum limit. In gluodynamics, this ‘scalar dip’ is (probably) due to the scaling trajectory, $`\beta _{\mathrm{Wil}}\mathrm{}`$, passing close to a critical point in the extended fundamental–adjoint gauge coupling plane. The further reduction in the presence of sea quarks for the $`𝒪(a)`$–improved action is then not unexpected: hopping parameter expansions suggest the scaling trajectory now passes even closer to this critical point. Measurements of the couplings in such a mixed effective action appear to support this. The lessened scalar mass at fixed, finite $`a`$ is thus not necessarily indicative of a continuum effect .

The ability to vary parameters fixed in Nature has made lattice Monte Carlo simulation a valuable tool for investigating the rôle of topological excitations in QCD and related theories.

The topological susceptibility, $`\chi =Q^2/V,`$ is the squared expectation value of the topological charge,

$$Q=\frac{1}{32\pi ^2}d^4x\frac{1}{2}\epsilon _{\mu \nu \sigma \tau }F_{\mu \nu }^a(x)F_{\sigma \tau }^a(x)$$
(1)
normalised by the volume. Sea quarks induce an instanton–anti-instanton attraction which becomes stronger in the continuum limit, suppressing $`\chi `$ . Given various assumptions , in the chiral limit of $`N_f`$ flavours we have $`\chi =f_\pi ^2m_\pi ^2/(2N_f)+𝒪(m_\pi ^4).`$ This is in a convention where the experimental value of the pion decay constant $`f_\pi 93MeV`$, and requires $`f_\pi ^2m_\pi ^2V1`$, which holds for the lattices used here.

The topological susceptibility is measured on UKQCD gauge fields using a symmetrised ‘Wilsonian’ operator, $`\widehat{Q}(n)`$, having first performed 10 Wilson action cools to regulate the ultraviolet dislocations. Fig. 3 shows the chiral suppression in $`\widehat{\chi }`$ relative to the quenched limit with an interpolating fit . Including the $`m_\pi ^4`$ term, we can fit the four most chiral data, obtaining $`f_\pi =105\pm 6_{10}^{+18}MeV`$ at $`a0.1fm`$. A fuller discussion of these results is available in .

The topology of the vacuum is clearly influenced by the sea quarks. At finite $`a`$, however, $`\widehat{Q}`$ is method dependent. To understand the systematic biases this introduces, we compare several contrasting methods with differing systematic errors for measuring $`\widehat{Q}`$ on a QCDSF ensemble for $`a0.1fm`$. The first is as described above. We also use the ‘5Li’ method , which is exact up to $`𝒪(a^6)`$ and approximately restores scale invariance for large lattice instantons. We use the Boulder smearing technique, which mimics a renormalisation group inspired smoothing of the gauge fields . Finally, we employ a fermionic charge operator on the ‘hot’ gauge fields .

Fig. 4 shows Monte Carlo time series of the various $`\widehat{Q}`$, which have not been rounded to the nearest integer. We can quantify the visually striking agreement through normalised correlation functions using pairs of measurements. Preliminary results give $`8595\%`$ agreement between any pair of charge definitions; subsequent work will compare systematic effects and the statistical accuracy of topological susceptibility measurements. Other work in this area can be found in .

We thank Ph. de Forcrand for access to his code, and T. Kovacs and D. Pleiter for results used in Fig. 4.

Acknowledgments.

We thank the United Kingdom PPARC for support via the UKQCD research and travel grants, and for postdoctoral funding.


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# Photocontrol of Protein Conformation in a Langmuir Monolayer

## I Introduction

It is well known that the state of monolayers spread on a liquid support can be changed by light. So far, the approach has been to prepare Langmuir monolayers of specially synthesised photochromic substances able to isomerise under illumination with light of a suitable wavelength. Light-induced cis-trans isomerisation of chromophores based on azobenzene and stilbene has often been used Blair80 ; Karthaus96 ; Seki98 ; Kim00 ; Sidorenko00  and large changes in the monolayer pressure-area isotherms have been achieved Karthaus96 . Another extensively exploited isomerisation reaction is based on the photoconversion of spiropyran chromophores into merocyanine species Polymeropoulos79 ; Gruler80 ; Vilanove83 ; Moebius84 ; Panaiotov91 . In this paper we propose a different approach, where the properties of the bulk liquid subphase are changed by a photochemical reaction. Using the sensitivity of the monolayer molecules to changes in the subphase, an indirect photoresponse is triggered in the monolayer. Thus, it is not necessary to chemically modify the monolayer in order to achieve a photocontrolled response. Following this approach, we demonstrate here how the rich conformational behaviour of a protein in a Langmuir monolayer can be controlled and directed non-invasively by light.

## II Photochemistry

We used the photoaquation Moggi66  of hexacyanoferrate (II) ion, $`\mathrm{Fe}(\mathrm{CN})_6^4`$, to change the pH of the liquid subphase beneath a $`\beta `$-casein monolayer. Under illumination in aqueous solution, one of the cyanide ions is released from the co-ordination sphere of $`\mathrm{Fe}^{2+}`$ and substituted by a water molecule to give aquapentacyanoferrate (II), $`\mathrm{Fe}(\mathrm{CN})_5\mathrm{H}_2\mathrm{O}^3`$. The released $`\mathrm{CN}^{}`$ is protonated to the weak hydrocyanic acid, $`\mathrm{HCN}`$, which causes a pH increase in the solution Mori94 . These processes are reversible when the illumination is stopped. In this way, ferrocyanide photoaquation may be used to photochemically control pH. Recently, a similar concept was used in order to tune the effective spontaneous curvature of giant phospholipid vesicles Petrov99 .

We measured photometrically the light-induced pH change of 1 mM potassium hexacianoferrate (II) solution. Upon irradiation,the pH increases monotonically from 7.0 to about 8.3. After turning off the light, the pH decreases to a constant value, slightly higher (by about 0.1) than the initial “dark” pH. It has been shown Mori94  that a number of additional chemical processes can be expected (e.g., dimerisation of $`\mathrm{Fe}(\mathrm{CN})_5\mathrm{H}_2\mathrm{O}^3`$, acid-base equilibrium of the dimer, etc.) which have resulted in a non-monotonic pH change with time. These, however, take place at longer illumination times and slightly higher concentrations. The monotonic pH increase during illumination, observed by us, is a strong indication that the ferrocyanide aquation and cyanide protonation are the primary photochemical processes under our experimental conditions.

## III Protein Monolayer Characterisation

The protein $`\beta `$-casein is a weak polyampholyte with an amino acid sequence with basic and acidic groups, whose charge can be adjusted by pH. Its isoelectric point $`\mathrm{pI}5`$. The N-terminal region is more hydrophilic than the rest of the chain, because many of the groups bear charge Schwenke98 . When the protein is spread as a Langmuir monolayer, this hydrophilic part would be expected to extend into the subphase to form a “tail” Graham79 ; Dickinson88 ; Leermakers96 .

We characterised the protein monolayer by recording the surface pressure - surface concentration isotherms, $`\mathrm{\Pi }(\mathrm{\Gamma })`$, using a Langmuir trough. Figure 1a

shows the results for two different subphase pH values, 7.0 and 8.3, corresponding to the expected change in the pH due to the photochemical reaction. Figure 1b represents the static dilational modulus, $`ϵ=\mathrm{\Gamma }(d\mathrm{\Pi }/d\mathrm{\Gamma })`$, as a function of $`\mathrm{\Pi }`$, extracted from Figure 1a. At low surface coverage, $`\mathrm{\Gamma }<0.8\mathrm{mg}/\mathrm{m}^2`$, the protein molecules are assumed to be adsorbed entirely on the liquid surface in train conformation with no tails or loops protruding into the liquid phase. Here, the surface pressure at $`\mathrm{pH}=8.3`$ is slightly, but distinguishably higher than the surface pressure at neutral pH (see Figure 1a). This reflects the fact that the polyampholyte molecule is more swollen at higher pH due to increased charge density. Conformational changes, such as tail protrusion in the liquid and/or formation of loops, are expected when the monolayer is compressed, depending on the subphase pH and ionic strength Graham79 ; Dickinson88 ; Cicuta01 . It has been proposed that a maximum in the $`ϵvs.\mathrm{\Pi }`$ dependence (Figure 1b) could be considered as an onset of a conformational transition and the following minimum is the end of that transition Graham79 ; Cicuta01 ; Mellema98 . On this basis, the first maximum (at $`\mathrm{\Pi }6`$ mN/m for $`\mathrm{pH}=7`$ and $`\mathrm{\Pi }4`$ mN/m for $`\mathrm{pH}=8.3`$) appears to reflect the onset of tail formation, due to the more hydrophilic N-terminus of the $`\beta `$-casein molecule Cicuta01 ; Mellema98 . The second maximum, at $`\mathrm{\Pi }16`$ mN/m for $`\mathrm{pH}=7`$ and $`\mathrm{\Pi }11`$ mN/m for $`\mathrm{pH}=8.3`$, has been tentatively assigned to the onset of loop formation Cicuta01 . Direct structural probe techniques to resolve the surface conformation of this protein, like neutron Dickinson93  or X-ray reflectivity, have been limited to high surface concentrations. Only recently, Harzallah et al. Harzallah98  were able to achieve enough sensitivity at relatively low surface coverage between 1.14 and 2.69 $`\mathrm{mg}/\mathrm{m}^2`$ for adsorption layers of $`\beta `$-casein. At the lowest $`\mathrm{\Gamma }=1.14\mathrm{mg}/\mathrm{m}^2`$ and $`\mathrm{pH}=7.1`$, the molecules were accomodated on the liquid surface as trains (56 %) and loops or the N-tail (44 %) with area per molecule $`3500\mathrm{\AA }^2`$. In contrast, at higher concentrations ($`\mathrm{\Gamma }>2.13\mathrm{mg}/\mathrm{m}^2`$), the train fraction decreased to about 30 %, and the rest 70 % of the protein sequence was present as loops and long tails. This, together with a two-fold decrease in the area per molecule to $`1870\mathrm{\AA }^2`$, is in unison with the simplified conformational picture conjectured on the basis of thermodinamic ($`\mathrm{\Pi },ϵ`$) measurements. A detailed discussion of the conformational behaviour in $`\beta `$-casein monolayers can be found in Cicuta01 .

## IV Photocontrol of Protein Conformation

The experimental set up to induce conformational transitions of the protein monolayer is straightforward. We chose to work with small surface areas in order to achieve more intense and homogeneous illumination and used a small circular vessel (Petri dish of 6.8 cm diameter) as the Langmuir trough. The light source, a 100 W halogen lamp, was mounted about 15 cm from the liquid surface to produce unattenuated homogeneous illumination. The power density, measured using a calibrated photodiode after a 505-575 nm bandpass filter, was 18 $`\mathrm{mW}/\mathrm{cm}^2`$. The protein monolayer was spread on a subphase containing 1 mM potassium hexacyanoferrate (II) and 100 mM NaCl. The surface pressure was recorded by a Wilhelmy plate. For each experiment, a new monolayer of different surface concentration was spread, which was equivalent to the standard Langmuir trough procedure, where the surface concentration is altered by changing the surface area Gau94 . This procedure also ensured a standard initial state of the monolayer under “dark” conditions. After recording the surface pressure, the photochemical reaction was initiated by turning the illumination on and the surface pressure relaxation was followed.

We recorded light-induced jumps in the surface pressure spanning the entire region of surface concentrations from 0 to about 2.2 $`\mathrm{mg}/\mathrm{m}^2`$. Four examples, for different concentration regions, are shown in Figure 2.

Generally, we observed fast changes in the surface pressure before it levelled off to a plateau (see Figure 2). Often, especially at higher surface pressures, the system exhibited a more complicated pressure trend over a longer time scale (data not shown) most probably due to stress redistribution in the viscoelastic protein network.

Two additional control experiments were performed. First, we checked the impact of the heat produced by the light source in a system without the photochemical compound. This produced a negligible change in the surface pressure. The second experiment was performed in the presence of ferrocyanide, but this time in a pH buffered subphase, ensuring that although the photochemical reaction occurred, there was no change in pH. Again, no change in the surface pressure was observed during illumination. This is an evidence that the primary photochemical coupling is by the photo-induced pH change. Photoinduced changes in the ionic strength were negligible, compared to the ionic strength set by the inert monovalent electrolyte used throughout all the experiments (100 mM NaCl).

Figure 3

shows the dependence of the photoinduced surface pressure jump, $`\mathrm{\Delta }\mathrm{\Pi }`$, on the initial surface pressure under “dark” conditions, $`\mathrm{\Pi }_i`$. The solid line shows the expected jump in the surface pressure due to the change in the subphase pH, obtained from the pressure-concentration isotherms in Figure 1. The agreement is fairly good, with the photochemical system recovering all the important features, particularly the negative value of $`\mathrm{\Delta }\mathrm{\Pi }`$ at very low initial pressures and the presence and approximate position of the maximum.

The protein behaviour can now be discussed on the basis of the proposed molecular conformation as evidenced by the change in the static dilational modulus due to pH changes (see Figure 1b and its discussion above). At low surface concentrations (corresponding to low initial surface pressures), irradiation leads to increase in the surface pressure (Figure 2a) and $`\mathrm{\Delta }\mathrm{\Pi }`$ is negative. Here, the molecules are in all-train conformation. The light-induced pH increase causes swelling of the molecules due to their charging and this leads to increased surface pressure. With the increase of the initial pressure, a cross-over to positive $`\mathrm{\Delta }\mathrm{\Pi }`$ is observed and the photoinduced conformational switch has a different character. The pressure relaxations in Figures 2b and 2c reflect transitions from train to tail conformations (cf Figure 1b). That of Figure 2d can be assigned to a light-induced formation of loops, i.e., transition from tail to tail-and-loop conformation.

All data for the surface pressure relaxation are described well by a single relaxation time, $`\tau `$, using the exponential decay function $`\mathrm{\Pi }(t)\mathrm{\Pi }_f=\mathrm{\Delta }\mathrm{\Pi }\mathrm{exp}(t/\tau )`$ (where $`\mathrm{\Pi }_f`$ is the plateau value of the surface pressure). The exponential relaxation in this system can be understood as a first-order kinetics assuming a rate of conformational reorientation proportional to the instantaneous number of molecules to be converted Balashev97 . Further, we found an increase of the relaxation time with the increase of the initial pressure $`\mathrm{\Pi }_i`$ (Figure 4).

This fact makes clear that the slowest and therefore rate-determining step in the whole chain of processes (photoinduced pH increase $``$ charging of molecules $``$ conformational transition) is the conformational rearrangement in the protein monolayer. Obviously, the $`\tau (\mathrm{\Pi }_i)`$ trend is due to steric hindrance and entanglement of the protein molecules at higher surface concentrations, increasing the energy barrier for conformational transition. By way of contrast, a recent study of cis-trans photoisomerisation kinetics in Langmuir monolayers of azobenzene-containing dendrons showed the opposite trend: the isomerisation was facilitated at higher pressures, probably due to collective behaviour Sidorenko00 .

Finally, we would like to discuss the reversibility of the photoinduced conformational transitions. As mentioned earlier, the ferrocyanide photoaquation is reversible upon turning the illumination off. Our experimental results show that full recovery of the surface pressure after ceasing the illumination is possible at low surface concentrations, where the only process induced is the swelling/deswelling of the polyampholyte chain. The system exhibits interesting behaviour in the intermediate region of the initial surface pressures between 5 and 8 mN/m. Light-induced transitions here are almost completely irreversible (data not shown) and the monolayer appears to be trapped in a metastable state after the illumination. This corresponds, according to Figure 1, to the only region of surface concentrations, where both the pressure and the dilational modulus must increase if the monolayer were to relax to its initial condition after the illumination has been terminated. At higher surface concentrations (initial pressures above 8 mN/m), the conformational transitions are, at best, only partially reversible, despite the practically full recovery of the initial “dark” value of the subphase pH. This situation is illustrated in Figure 5.

Another factor affecting the conformational reversibility is the exposure time. Longer illumination times appear to make the light-induced conformational transition irreversible.

## V Summary and Conclusions

In summary, we have demonstrated a novel method to control the molecular conformation in Langmuir monolayers by coupling the monolayer state to a photochemical reaction taking place in the bulk of the liquid subphase. We have shown how different types of conformational switch (swelling of the polyampholyte chain, train-to-tail and tail-to-tail-and-loop transitions) can be induced by light by selecting the surface concentration. We consider the present approach as a particular case within a more general scheme of coupling between ongoing bulk chemistry and interfacial material properties and topology, manifested in many biological and technologically important processes. Identification of suitable couplings, especially to photochemical and oscillating chemical reactions, would be of particular interest in this respect.

###### Acknowledgements.

Useful discussions with H.-G. Döbereiner, E. M. Terentjev, M. Warner and S. M. Clarke are greatly appreciated. This work has been financially supported by EPSRC UK.


text:
# A Reconciliation of Electromagnetism and Gravitation

## 1 Introduction

Despite nearly a century of work, it has not been possible to achieve a unification of gravitation and electromagnetism. It must be borne in mind that the tools used, be it Quantum Theory or General Relativity are deeply entrenched in differentiable space time manifolds (and point particles) - the former with Minkowski space time and the latter with curved space time. The challenge has been, as Wheeler noted, the introduction of Quantum Mechanical spin half into General Relativity on the one hand and the introduction of curvature into Quantum Mechanics on the other.
More recent models including Quantum Superstrings on the contrary deal with extended and not point particles and lead to a non-differentiable spacetime and a non commutative geometry (NCG).
Indeed way back in the 1930s, Einstein himself observed ”…it has ben pointed out that the introduction of a space-time continuum may be considered as contrary to nature in view of the molecular structure of everything which happens on a small scale. It is maintained that perhaps the success of the Heisenberg method points to a purely algebraic method of description of nature that is to the elimination of continuous functions from physics. Then however, we must also give up, by principle the space-time continuum. It is not unimaginable that human ingenuity will some day find methods which will make it possible to proceed along such a path.”
Even at the beginning of the twentieth century several Physicists including Poincare and Abraham amongst others were working unsuccessfully with the problem of the extended electron. The problem was that an extended electron appeared to contradict Special Relativity, while on the other hand, the limit of a point particle lead to inexplicable infinities. These infinities dogged physics for many decades. Infact the Heisenberg Uncertainity Principle straightaway leads to infinities in the limit of spacetime points. It was only through the artifice of renormalization that ’t Hooft could finally circumvent this vexing problem, in the 1970s.
Nevertheless it has been realized that the concept of spacetime points is only approximate. We are beginning to realize that it may be more meaningful to speak in terms of spacetime foam, strings, branes, non commutative geometry, fuzzy spacetime and so on.
Indeed non commutativity arises if there is a minimum space time length as shown a long time ago by Snyder. What we will argue below is that once the underlying non commutative nature of the geometry is recognized then it is possible to reconcile electromagnetism and gravitation.

## 2 NCG

It is well known that once we consider non zero minimum space time intervals or equivalently extended particles as in Quantum Superstrings, then we have the following non commutative geometry (Cf.refs.-,):

$$[x,y]=0(l^2),[p_x,p_y]\frac{\mathrm{}^20(1)}{l^2}$$
(1)
(and similar equations) where $`l,\tau `$ are the extensions of the space time coordinates.
In conventional theory the space time coordinates as also the momenta commute amongst themselves unlike in equation (1). It must be observed that the non commutative relations are self evident, in the sense that $`xy`$ or $`yx`$ is each of the order of $`l^2`$, and so is their difference because of the non commutativity.
The non commutative or in Witten’s words, Fermionic feature is symptomatic of the breakdown of the concept of the spacetime points and point particles at small scales or high energies. As has been noted by Snyder, Witten, and several other scholars, the divergences encountered in Quantum Field Theory are symptomatic of precisely such an extrapolation to spacetime points and which necessitates devices like renormalization. As Witten points out, ”in developing relativity, Einstein assumed that the space time coordinates were Bosonic; Fermions had not yet been discovered!… The structure of space time is enriched by Fermionic as well as Bosonic coordinates.”
Interestingly it has been shown that the commutative relations (1) lead directly to the Dirac equation, on the one hand. On the other hand, it is interesting that a differential calculus over a non commutative algebra uniquely determines a gravitational field in the commutative limit and that there is a unique metric which remains as a classical ”shadow” as shown by Madore.
Let us now introduce this effect into the usual distance formula in flat space

$$ds^2=g_{\mu \nu }dx^\mu dx^\nu $$
(2)
Rewriting the product of the two coordinate differentials in (2) in terms of the symmetric and non symmetric combinations, we get

$$g_{\mu \nu }=\eta _{\mu \nu }+kh_{\mu \nu }$$
(3)
where the first term on the right side of (3) denotes the usual flat space time and the second term denotes the effect of the non commutativity, $`k`$ being a suitable constant.
It must be noted that if $`l,\tau 0`$ then equations (1) and also (3) reduce to the usual formulation.
The effect of the non commutative geometry is therefore to introduce a departure from flat space time, as can be seen from (3).
Infact remembering that the second term of the right side of (3) is small, this can straightaway be seen to lead to a linearized theory of General Relativity. Exactly as in this reference we could now deduce the General Relativistic relation

$$_\lambda ^\lambda h^{\mu \nu }(_\lambda ^\nu h^{\mu \lambda }+_\lambda ^\mu h^{\nu \lambda })$$

$$\eta ^{\mu \nu }_\lambda ^\lambda h+\eta ^{\mu \nu }_\lambda _\sigma h^{\lambda \sigma }=kT^{\mu \nu }$$
(4)
Let us now consider the non commutative relation (1) for the momentum components. Then, it can be shown using (1) and (3) that,

$$\frac{}{x^\lambda }\frac{}{x^\mu }\frac{}{x^\mu }\frac{}{x^\lambda }\text{goes}\text{over}\text{to}\frac{}{x^\lambda }\mathrm{\Gamma }_{\mu \nu }^\nu \frac{}{x^\mu }\mathrm{\Gamma }_{\lambda \nu }^\nu $$
(5)
Normally in conventional theory the right side of (5) would vanish. Let us designate this nonvanishing part on the right by

$$\frac{e}{c\mathrm{}}F^{\mu \lambda }$$
(6)
(6) can be written as

$$Bl^2\frac{\mathrm{}c}{e}$$
(7)
where $`B`$ is the magnetic field, if we are to identify $`F^{\mu \nu }`$ with the electromagnetic tensor. It will be recognized that (7) gives the celebrated expression for the magnetic monopole, and indeed it has also being shown that a non commutative space time at the extreme scale throws up the monopole.
We have shown here that the non commutativity in momentum components leads to an effect that can be identified with electromagnetism and infact from expression (6) we have

$$A^\mu =\mathrm{}\mathrm{\Gamma }_\nu ^{\mu \nu }$$
(8)
where $`A_\mu `$ is the electromagnetic four potential.
Thus non commutativity as expressed in equations (1) generates both gravitation and electromagnetism.
We can see this in greater detail as follows. The gravitational field equations can be written as

$$\mathrm{}\varphi ^{\mu \nu }=kT^{\mu \nu }$$
(9)
where

$$\varphi ^{\mu \nu }=h^{\mu \nu }\frac{1}{2}\eta ^{\mu \nu }h$$
(10)
It also follows, if we use the usual gauge and equation (8) that

$$_\mu h^{\mu \nu }=A^\nu $$
(11)
in this linearised theory.
Whence, remembering that we have (3), operating on both sides of equation (9) with $`_\mu `$ we get Maxwell’s equations of electromagnetism.
Indeed this is not surprising because, as is well known equation (8) is mathematically identical to the formulation of Weyl. However in Weyl’s formulation, the electromagnetic potential was put in by hand. In the above case it is a consequeence of the non commutative geometry at small scales, which again is symptomatic of the spinorial behaviour of the electron, as has been discussed in detail elsewhere and infact (8) deduced from an alternative viewpoint. It is also well known that if equation (8) holds then in the absence of matter th general relativistic field equations (4) reduce to Maxwell equations. In any case, all this provides a rationale for the fact that from (9) we get the equation for spin 2 gravitons (Cf.ref.) while from the Maxwell equations, we have Spin 1 (vector) photons.

## 3 Discussion

1. The characterization of the metric in equations (2) and (3) in terms of symmetric and non symmetric components is similar to the torsional formulation of General Relativity. However in this latter case, there is no contribution to the differential interval from the torsional (that is non-commutative) effects. The non-commutative contribution is given by (1) and herein comes the extended, rather than point like particle.
In any case the above attempt at unification of electromagnetism and gravitation had made part headway, but unless the underpinning of a non commutative geometry is recognised, the full significance does not manifest itself.
2. We now make the following remarks:
It can be seen from the transition to (3) from (2), that the curvature arises from the non commutativity of the coordinates. Indeed this is the classical analogue of a Quantum Mechanical result deduced earlier that the origin of mass is in the minimum space intervals and the non local Quantum Mechanical amplitudes within them as has been discussed in detail in references cited. In Quantum Superstring theory also, the mass arises out of the tension of the string in this minimum interval. We see here the convergence of the Quantum Mechanical and classical approaches once the extension of particles is recognized.
We also know that the minimum space time intervals are at the Compton scale where the momentum $`p`$ equals $`mc`$. For a Planck mass $`10^5gms`$, this is also the Planck scale, as in Quantum Superstring theory.
In Snyder’s original work, the commutation relations like (1) hold good outside the minimum space time intervals, and are Lorentz invariant. This is quite pleasing because in any case, even in Quantum Field Theory, we use Minkowski space time.
3. The above non commutative geometry also holds the key to the mysterious extra dimensions of Quantum Superstrings. This has been discussed in detail in references. But to see in a simple way, we note that equation (1) shows that the coordinates $`y`$ and $`z`$ show up as some sort of a momenta, though with a different multiplying constant as the analogue of the Planck constant. That is instead of the single $`x`$ momentum, $`p_x`$, we have two extra momenta, this being the same for the $`y`$ and $`z`$ momenta also. This leads to the well known $`9+1`$ dimensions of Quantum superstrings, though because for all these extra ”momenta”, the multiplying factor, the analogue of the Planck constant is different, so these extra dimensions are supressed or curled up in the Kaluza-Klein sense.
4. A concept which one encounters in Quantum SuperString theory and more generally in the presence of the Non commutative geometry (1) is that of Duality. We will briefly examine this now and see its significance in relation to electrodynamic theory. Infact the relation (1) leads to,

$$\mathrm{\Delta }x\frac{\mathrm{}}{\mathrm{\Delta }p}+\alpha ^{}\frac{\mathrm{\Delta }p}{\mathrm{}}$$
(12)
where $`\alpha ^{}=l^2`$, which in Quantum SuperStrings Theory $`10^{66}`$. This is an expression of the duality relation,

$$R\alpha ^{}/R$$

This is symptomatic of the fact that we cannot go down to arbitrarily small spacetime intervals, below the Planck scale in this case (Cf.ref.).
There is an interesting meaning to the duality relation arising from (12). While it appears that the ultra small is a gateway to the macro cosmos, we could look at it in the following manner. The first term of the relation (12) which is the usual Heisenberg Uncertainity relation is supplemented by the second term which refers to the macro cosmos.
Let us consider the second term in (12). We write $`\mathrm{\Delta }p=\mathrm{\Delta }Nmc`$, where $`\mathrm{\Delta }N`$ is the Uncertainity in the number of particles, $`N`$, in the universe. Also $`\mathrm{\Delta }x=R`$, the radius of the universe which $`\sqrt{N}l`$, the famous Eddington relationship. It should be stressed that the otherwise emperical Eddington formula, arises quite naturally in a Brownian characterisation of the universe as has been pointed out earlier (Cf. for example ref.).
We now get,

$$\mathrm{\Delta }N=\sqrt{N}$$

Substituting this in the time analogue of the second term of (12), we immediately get, $`T`$ being the age of the universe,

$$T=\sqrt{N}\tau $$

In the above analysis, including the Eddington formula, $`l`$ and $`\tau `$ are the Compton wavelength and Compton time of a typical elementary particle, namely the pion. The equation for the age of the universe is also correctly given above. Infact in the closely related model of fluctuational cosmology (Cf. for example ref.) all of the Dirac large number coincidences including the above Eddington formula as also the mysterious Weinberg formula relating the mass of the pion to the Hubble constant, follow as a consequence, and are not emperical. All these relations relating large scale parameters to microphysical constants were shown to be symptomatic of what has been called, stochastic holism (Cf. also ref.), that is a micro-macro connection with a Brownian or stochastic underpinning. Duality, or equivalently, relation (12) is really an expression of this micro-macro link.
We will now see a curious connection between the foregoing analysis with the apparently disparate concept of the Feynman-Wheeler action at a distance theory, which had been quite successful.
Our starting point is the so called Lorentz-Dirac equation:

$$ma^\mu =F_{in}^\mu +F_{ext}^\mu +\mathrm{\Gamma }^\mu $$
(13)
where

$$F_{in}^\mu =\frac{e}{c}F_{in}^{\mu v}v_v$$

and $`\mathrm{\Gamma }^\mu `$ is the Abraham radiation reaction four vector related to the self force and, given by

$$\mathrm{\Gamma }^\mu =\frac{2}{3}\frac{e^2}{c^3}(\dot{a}^\mu \frac{1}{c^2}a^\lambda a_\lambda v^\mu )$$
(14)
Equation (13) is the relativistic generalisation for a point electron of an earlier equation proposed by Lorentz, while equation (14) is the relativisitic generalisation of the original radiation reaction term due to energy loss by radiation. It must be mentioned that the mass $`m`$ in equation (13) consists of a neutral mass and the original electromagnetic mass of Lorentz, which latter does tend to infinity as the electron shrinks to a point, but, this is absorbed into the neutral mass. Thus we have the forerunner of renormalisation in quantum theory.
There are three unsatisfactory features of the Lorentz-Dirac equation (13).
Firstly the third derivative of the position coordinate in (13) through $`\mathrm{\Gamma }^\mu `$ gives a whole family of solutions. Except one, the rest of the solutions are run away - that is the velocity of the electron increases with time to the velocity of light, even in the absence of any forces. This energy can be thought to come from the infinite self energy we get when the size of the electron shrinks to zero. If we assume adhoc an asymptotically vanishing acceleration then we get a physically meaningful solution, though this leads to a second difficulty, that of violation of causality of even the physically meaningful solutions.
It has been shown in detail elsewhere that these acausal, non local effects take place within the Compton time.
We now come to the Feynman-Wheeler action at a distance theory. They showed that the apparent acausality of the theory would disappear if the interaction of a charge with all other charges in the universe, such that the remaining charges would absorb all local electromagnetic influences was considered. The rationale behind this was that in an action at a distance context, the motion of a charge would instantaneously affect other charges, whose motion in turn would instantaneously affect the original charge. Thus considering a small interval in the neighbourhood of the point charge, they deduced,

$$F_{ret}^\mu =\frac{1}{2}\{F_{ret}^\mu +F_{adv}^\mu \}+\frac{1}{2}\{F_{ret}^\mu F_{adv}^\mu \}$$
(15)
The left side of (15) is the usual causal field, while the right side has two terms. The first of these is the time symmetric field while the second can easily be identified with the Dirac field above and represents the sum of the responses of the remaining charges calculated in the vicinity of the said charge. Also here we encounter effects within the Compton scale (Cf. ref.) of the rest of the universe. We thus return to the concept from Quantum Superstring theory, or more generally a theory based on relations like (1) of extended particles and duality, a manifestation of holism.
5. One could argue that the non commutative relations (1) are an expression of Quantum Mechanical spin. To put it briefly, for a spinning particle the non commutativity arises when we go from canonical to covariant position variables. Zakrzewsk has shown that we have the Poisson bracket relation

$$\{x^j,x^k\}=\frac{1}{m^2}R^{jk},(c=1),$$

where $`R^{jk}`$ is the spin. The passage to Quantum Theory then leads us back to the relation (1).
Conversely it was shown that the relations (1) imply Quantum Mechanical spin. Another way of seeing this is to observe that (1) implies that $`y=\alpha \widehat{p}_y,`$ where $`\alpha `$ is a dimensional constant viz $`[T/M]`$ and $`\widehat{p}_y`$ is the analogue of the momentum, but with the Planck constant replaced by $`l^2`$. So the spin is given by

$$|\stackrel{}{r}\times \stackrel{}{p}|2xp_y2\alpha ^1l^2=\frac{1}{2}\left(\frac{\mathrm{}}{m^2c^2}\right)^1\times \frac{h^2}{m^2c^2}=\frac{\mathrm{}}{2}$$

as required.