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# Relativistically invariant extension of the de Broglie-Bohm theory of quantum mechanics

## 1 Introduction

In the de Broglie-Bohm approach to quantum theory configuration space is the fundamental arena. In non-relativistic quantum theory, given the wave function of an $`n`$-particle system $`\mathrm{\Psi }(\stackrel{}{r}^{(1)},\stackrel{}{r}^{(2)}\mathrm{}.\stackrel{}{r}^{(n)};t),`$ where the bracketed superscript labels the particle, and some “initial” point in the configuration space-time, the entire motion of the system in space and time is determined. Each initial point in the configuration space-time determines one possible motion of the system, but, of course, we cannot control which trajectory actually occurs in a given case. With entangled wave functions the velocity of a given particle at a particular point will depend on the positions of all the other particles in the system. Naturally, in a non-relativistic theory one considers the positions of the particles at the same time. However, in relativistic, multi-time quantum theory there is no universal time coordinate and in a given inertial reference frame, $`\mathrm{\Sigma },`$ the argument of the wave function may be written $`\left(\stackrel{}{r}^{(1)},t^{(1)}\mathrm{}.\stackrel{}{r}^{(n)},t^{(n)}\right),`$ using an appropriate coordinate system. Just as in the non-relativistic theory, to obtain a definite trajectory for the relativistic system an “initial” point in the configuration space-time must be specified. Also like the nonrelativistic case, we cannot control which initial point is the actual point in a given run of an experiment. However, as we have discussed in detail elsewhere (, ), and unlike the non-relativistic case, the specification of this point alone, although necessary, is not sufficient to determine a unique configuration space-time trajectory of the system. The problem is that with entangled wave functions the individual particle velocities depend on all the arguments of the wave function; so, in addition to their initial values, one must specify a rule which coordinates the individual arguments in the wave function beyond their initial coordinated values, in order to integrate the equations of motion. It is important to be clear that the coordination that we are discussing is not the coordination of points on given, pre-existing individual particle world lines. The particle world lines are not specifiable at all unless one has decided how the particle coordinates are to be coordinated beyond the initial chosen point. The choice of the initial point is arbitrary, just as as in the non-relativistic theory but, just as in the non-relativistic theory, each choice can be associated with a certain probability density. In general there will be some set of points which corresponds with the particular experimental set up being considered. Different choices of initial point, $`\left(\stackrel{}{r}^{(1)},t^{(1)}\mathrm{}.\stackrel{}{r}^{(n)},t^{(n)}\right),`$ will lead to different trajectories. Furthermore, even given the same initial point, different rules of coordination of the particle coordinates will lead to different configuration space-time trajectories.

Several suggestions have been made concerning the coordination of the particle coordinates. For example, Bohm and Hiley  have proposed that there exists a preferred frame of reference in which one takes equal time steps for each particle’s time coordinate in integrating the equations of motion. In Bohm’s approach relativistic invariance appears only as a property of the statistical results of measurement whilst the individual processes themselves are not invariant. Suarez  has proposed a “multisimultaneity” theory in which the measuring devices determine the coordination of the particles along their simultaneity hyperplanes, but this theory has experimental consequences different to quantum mechanics and has in fact been refuted . Other approaches, , , although based on four-velocities, have used an arbitrary foliation of space-time to provide a basis for integrating the equations of motion; but then the particle trajectories for given initial conditions, calculated using different foliations are not lorentz transforms of each other. To the extent that the positions and momenta depend on the choice of foliation a theory cannot be considered a theory of “beables”.

Our approach  is based on the existence of time-like four velocities, for both bosons and fermions, and uses a relativistically invariant rule, utilizing the invariant light-cone structure, to produce the system trajectory. In our approach the coordination of the coordinates is achieved by advancing the arguments in the wave function so that, for all $`n`$

$$\left(\mathrm{\Delta }t^{(n)}\right)^2\left(\mathrm{\Delta }x^{(n)}\right)^2\left(\mathrm{\Delta }y^{(n)}\right)^2\left(\mathrm{\Delta }z^{(n)}\right)^2=\mathrm{\Delta }\tau ^2$$

Our approach yields a unique and relativistically invariant trajectory in the configuration space-time of the system. The configuration space-time trajectory determines both the individual world lines of the particles and the coordination of the points on the individual particle world lines. The motion is irreducibly defined in the configuration space-time spanned by $`\left(\stackrel{}{r}^{(1)},t^{(1)}\mathrm{}.\stackrel{}{r}^{(n)},t^{(n)}\right)`$ and a line in this space determines the sets of values of the coordinates that are coordinated (taken together in the calculation of the trajectory). The system’s motion is determined once an “initial” point in the configuration space-time is specified and our use of the word “initial” merely indicates a starting point for the calculation. A particular experiment will be consistent with some set of initial points, distributed with the appropriate density in the configuration space-time, which determine the possible motions of the system. Initial points, not within the appropriate set in configuration space-time may be chosen but, in general, these will correspond to a different experiment.

Just as in non-relativistic de Broglie-Bohm theory there is no wave-packet collapse in our relativistic extension. Measurements play no fundamental role, they are simply interactions between systems during which a correlation is introduced between their variables such that by observing one variable one can infer the value of the other. The inclusion of the additional system requires the enlargement of the configuration space-time in which the measurement must be described as a dynamical process relating system and measuring device coordinates.

Since the system trajectory in configuration space-time is calculated in a relativistically invariant way it cannot matter which frame of reference we choose merely to describe the system’s motion; changing frames of reference simply amounts to a passive re-assignment of coordinates. The outcome of any specific experiment, for a given “initial” point in the configuration space-time, will be the same in all frames. If, in a given experiment, parts of the apparatus are in relative motion (such as the beam splitters in the experiment of Stefanov et al) it cannot matter whether we choose the rest frame of one moving part or that of another, the system’s motion, for a given initial point in configuration space-time, will be the same.

In the following section we consider how our approach can be applied to the case of spin entanglement in an EPR experiment. We then go on to illustrate our approach in the context of the two-particle experiment proposed by Horne et al. .

## 2 EPR experiment

Consider the Einstein-Podolsky-Rosen (EPR) experiment, in the form first proposed by David Bohm, in which two (space-like separated) spin-one-half particles are entangled in a total spin zero state. The spinor wave function, in an inertial frame $`\mathrm{\Sigma }`$ and using an appropriate coordinate system, may be written

$$f_1(\stackrel{}{r}^{\left(1\right)},t^{\left(1\right)})f_2(\stackrel{}{r}^{\left(2\right)},t^{\left(2\right)})\left[\left(\begin{array}{c}1\\ 0\end{array}\right)^{_{\left(1\right)}}\left(\begin{array}{c}0\\ 1\end{array}\right)^{({}_{2}{}^{})}\left(\begin{array}{c}0\\ 1\end{array}\right)^{_{\left(1\right)}}\left(\begin{array}{c}1\\ 0\end{array}\right)^{({}_{2}{}^{})}\right]$$

where $`f_1`$and $`f_2`$ are localized wave packets moving in opposite directions along the $`x`$ axis and the bracketed superscript labels the particles. Figure 1 shows the particle paths in a space-time diagram of the experiment in the $`\mathrm{\Sigma }`$ frame. At time $`t_i,`$ in $`\mathrm{\Sigma },`$ the $`z`$ components of the spins of the particles are measured by Stern-Gerlach apparatuses yielding the wave function, for both $`t^{\left(2\right)}`$ and $`t^{\left(1\right)}>t_i.`$

$$\left[f_1^+(\stackrel{}{r}^{\left(1\right)},t^{\left(1\right)})f_2^{}(\stackrel{}{r}^{\left(2\right)},t^{\left(2\right)})\left(\begin{array}{c}1\\ 0\end{array}\right)^{_{\left(1\right)}}\left(\begin{array}{c}0\\ 1\end{array}\right)^{({}_{2}{}^{})}f_1^{}(\stackrel{}{r}^{\left(1\right)},t^{\left(1\right)})f_2^+(\stackrel{}{r}^{\left(2\right)},t^{\left(2\right)})\left(\begin{array}{c}0\\ 1\end{array}\right)^{_{\left(1\right)}}\left(\begin{array}{c}1\\ 0\end{array}\right)^{({}_{2}{}^{})}\right]$$

where $`f^+`$ and $`f^{}`$ are wave packets moving additionally with opposite momenta along the direction of the Stern Gerlach fields. In order to calculate trajectories and spin-vector orientations for the particles one needs a definition of the velocity and spin as beables and, as we have already emphasized, a rule for coordinating the system’s coordinates. A hidden-variable theory for the Dirac equation was provided by Bohm in 1953 . In order to begin the calculation of the trajectory of the system in its eight-dimensional configuration space-time one needs to choose an initial position $`(\stackrel{}{r_0}^{\left(1\right)},t_0^{\left(1\right)},\stackrel{}{r}_0^{\left(2\right)},t_0^{\left(2\right)})`$. Then, given this initial coordination of the particle coordinates, our Lorentz-invariant rule can be applied to calculate the configuration space-time trajectory and associated individual-particle spin components. The result of the calculation can be displayed in a “look-up” table as follows:

$$\begin{array}{cccccc}\stackrel{}{r}_0^{\left(1\right)}& t_0^{\left(1\right)}& \stackrel{}{s}_0^{\left(1\right)}& \stackrel{}{r}_0^{\left(2\right)}& t_0^{\left(2\right)}& \stackrel{}{s}_0^{\left(2\right)}\\ \stackrel{}{r}_1^{\left(1\right)}& t_1^{\left(1\right)}& \stackrel{}{s}_1^{\left(1\right)}& \stackrel{}{r}_1^{\left(2\right)}& t_1^{\left(2\right)}& \stackrel{}{s}_1^{\left(2\right)}\\ \stackrel{}{r}_2^{\left(1\right)}& t_2^{\left(1\right)}& \stackrel{}{s}_2^{\left(1\right)}& \stackrel{}{r}_2^{\left(2\right)}& t_2^{\left(2\right)}& \stackrel{}{s}_2^{\left(2\right)}\\ ..& ..& ..& ..& ..& ..\\ \stackrel{}{r}_n^{\left(1\right)}& t_n^{\left(1\right)}& \stackrel{}{s}_n^{\left(1\right)}& \stackrel{}{r}_n^{\left(2\right)}& t_n^{\left(2\right)}& \stackrel{}{s}_n^{\left(2\right)}\end{array}$$

Each row of the table lists a set of coordinated coordinates and locates a point on the configuration space-time trajectory of the system. Taking the two halves of the table separately, corresponding to each of the individual particle coordinates:

$$\begin{array}{ccc}\stackrel{}{r}_0^{\left(1\right)}& t_0^{\left(1\right)}& \stackrel{}{s}_0^{\left(1\right)}\\ \stackrel{}{r}_1^{\left(1\right)}& t_1^{\left(1\right)}& \stackrel{}{s}_1^{\left(1\right)}\\ \stackrel{}{r}_2^{\left(1\right)}& t_2^{\left(1\right)}& \stackrel{}{s}_2^{\left(1\right)}\\ ..& ..& ..\\ \stackrel{}{r}_n^{\left(1\right)}& t_n^{\left(1\right)}& \stackrel{}{s}_n^{\left(1\right)}\end{array}$$

and

$$\begin{array}{ccc}\stackrel{}{r}_0^{\left(2\right)}& t_0^{\left(2\right)}& \stackrel{}{s}_0^{\left(2\right)}\\ \stackrel{}{r}_1^{\left(2\right)}& t_1^{\left(2\right)}& \stackrel{}{s}_1^{\left(2\right)}\\ \stackrel{}{r}_2^{\left(2\right)}& t_2^{\left(2\right)}& \stackrel{}{s}_2^{\left(2\right)}\\ ..& ..& ..\\ \stackrel{}{r}_n^{\left(2\right)}& t_n^{\left(2\right)}& \stackrel{}{s}_n^{\left(2\right)}\end{array}$$

yields world-lines and associated spin-vectors for each particle, but in taking the coordinates separately one looses the information regarding the coordination of the coordinates present in the configuration space-time trajectory. Nonetheless, each position on the world line of each particle has a definite spin associated with it, combinations of individual particle coordinates from the same row of the full table will have total spin zero, but combinations from different rows need not.

Let us consider an example. If the initial point in configuration space-time is chosen such that $`t_0^{\left(1\right)}=t_0^{\left(2\right)}<<t_i`$ , in $`\mathrm{\Sigma },`$ then for some specific choice of $`r^{\left(1\right)}`$ and $`r^{\left(2\right)},`$ a configuration space-time trajectory and particle world lines, can be calculated. For this specific choice of the initial time coordinates the particles will reach the Stern Gerlach devices at more or less the same time in $`\mathrm{\Sigma }`$. The “look-up” table will then be as shown in the following table:

$$\begin{array}{cccccc}\stackrel{}{r}_0^{\left(1\right)}& t_0^{\left(1\right)}& (0,0,0)& \stackrel{}{r}_0^{\left(2\right)}& t_0^{\left(2\right)}& (0,0,0)\\ \stackrel{}{r}_1^{\left(1\right)}& t_1^{\left(1\right)}& (0,0,0)& \stackrel{}{r}_1^{\left(2\right)}& t_1^{\left(2\right)}& (0,0,0)\\ \stackrel{}{r}_i^{\left(1\right)}& t_i^{\left(1\right)}& (0,0,+1)& \stackrel{}{r}_i^{\left(2\right)}& t_i^{\left(2\right)}& (0,0,1)\\ ..& ..& ..& ..& ..& ..\\ \stackrel{}{r}_n^{\left(1\right)}& t_n^{\left(1\right)}& (0,0,+1)& \stackrel{}{r}_n^{\left(2\right)}& t_n^{\left(2\right)}& (0,0,1)\end{array}$$

Now if one chooses to compare values at the uncoordinated times $`t^{\left(2\right)}=t_k>t_i`$ but $`t^{\left(1\right)}=t_j<t_i,`$ one finds that particle two has a definite spin in the minus $`z`$ direction but particle one has spin zero. However, there is no contradiction in this as no measurement of the spin of particle one has taken place; if such a measurement were to be carried out one would not find the value zero, but $`\pm 1,`$ and this would obviously correspond to a different experiment in which the configuration space trajectory would have to be calculated afresh. (This is similar to the situation in non-relativistic de Broglie-Bohm theory wherein the values assigned to variables are not in general the eigenvalues of the associated operators unless a measurement process is carried out.) In general there will be some inertial observer whose frame of reference will correspond with $`t_k^{(2)}=t_j^{(1)},`$ and this observer may be tempted to assume that the particle coordinates must be coordinated on these special equal-time hyperplanes, but this would be to adopt a frame-dependent and hence non-relativistic rule. In our approach the coordination of the particle coordinates has the status of a beable, just as the positions of the particles do in the non-relativistic de Broglie-Bohm theory. Hence for a given run of an experiment the coordination is fixed and is no more an arbitrary choice of an observer than the positions of the particles are in the non-relativistic theory. For the purposes of calculating the possible motions of the system one may choose a variety of initial coordinated coordinates, just as one may choose a variety of initial positions in the non-relativistic de Broglie-Bohm theory. However, just as in the choice of initial coordinates in the non-relativistic theory, there will be some subset of all possible choices for $`(\stackrel{}{r_0}^{\left(1\right)},t_0^{\left(1\right)},\stackrel{}{r}_0^{\left(2\right)},t_0^{\left(2\right)})`$ that in fact correspond with a non-negligible probability for a given experimental design.

Since our method of calculation is lorentz invariant, representation of the configuration-space-time trajectory using another inertial frame of reference involves only a simple passive transformation of the coordinated coordinates in the look-up table, hence for a given initial position in configuration space-time the outcome of the experiment is the same in all inertial frames. In a given run of the experiment there will be an unknown (and uncontrollable) configuration space-time trajectory, L, which describes the actual evolution of the system and the manner in which the particle coordinates are coordinated. If a different initial point in configuration space-time, not lying on L is chosen, then the coordination of the coordinates is different, leading to a different configuration space-time trajectory and there should be no surprise if this leads to a different and apparently “contradictory” outcome of the experiment. The theory is deterministic in the configuration space-time in which the trajectories do not cross. Any point lying on L, if chosen as the starting point for the calculation will give rise to the same L and the same trajectories in space-time.

The assumption that the coordination of the particle coordinates is to be arbitrarily decided, in a non-lorentz-invariant way, according to the equal time surfaces of the inertial frame chosen to describe the experiment, is the origin of the so-called problems associated with making hidden-variable theories of quantum mechanics lorentz invariant at the level of the hidden variables. Hardy  implicitly applies such a non-lorentz invariant rule to demonstrate the impossibility of lorentz-invariant hidden variables. But it should be clear that choosing a non-lorentz invariant rule to determine the coordination of the particles’ coordinates will have non-lorentz invariant consequences.

## 3 The Horne, Shimony and Zeilinger experiment

We have chosen this experiment since a similar, double-interferometer experiment was used by Hardy  to support his argument that hidden-variable theories of relativistic quantum theory must have non-lorentz-invariant hidden variables. Hardy’s experiment involves pair annihilation, a feature that we would prefer to avoid, since his argument can be discussed without this complication.

Consider the two-particle interferometer illustrated in figure 2, discussed first by Horne, Shimony and Zeilinger  and in the context of the non-relativistic de Broglie-Bohm theory by Dewdney and Lam . At $`t=0,`$ in the $`\mathrm{\Sigma }`$ frame, the source $`S`$ emits two distinguishable non - interacting particles, $`1`$ and $`2`$ into the spatially distinct paths $`a,b,c`$ and $`d`$. These paths are associated with the single - particle localized wave packets $`a^{(1)},b^{(2)},c^{\left(2\right)}`$and $`d^{(1)}`$ respectively where the bracketed superscripts 1 and 2 label the particles. The particles are emitted so that either:

1. particle 1 follows path $`a`$ and particle 2 follows path $`c`$ or,
2. particle 1 follows path $`d`$ and particle 2 follows path $`b`$.

Hence, in $`\mathrm{\Sigma },`$ the wave function on the $`t=0`$ hypersurface can be taken to be

$$\mathrm{\Psi }(\stackrel{}{r}^{(1)},0;\stackrel{}{r}^{(2)},0)=\frac{1}{\sqrt{2}}\left[a(\stackrel{}{r}^{\left(1\right)},0)c(\stackrel{}{r}^{\left(2\right)},0)+d(\stackrel{}{r}^{\left(1\right)},0)b(\stackrel{}{r}^{\left(2\right)},0)\right]$$
(1)
The particle on path $`a`$ experiences a variable phase shift $`\varphi `$, whilst the other, on path $`b`$, receives a variable shift $`\chi `$. After reflection at the mirrors, each particle encounters a beam-splitter ( $`H_1`$ or $`H_2`$) through which it may be transmitted or reflected with equal probability, regardless of the settings of the phase shifters. Each particle eventually emerges either in the positive or the negative sense of the vertical axis, which is designated $`z.`$ The outcomes for particle $`1`$ will be referred to as $`1^+`$ or $`1^{}`$, and similarly $`2^+`$or $`2^{}`$ for particle $`2`$. There are no single particle interferences, if one just looks where particle $`1`$ emerges the probabilities of $`1^+`$ and $`1^{}`$ are both equal to $`0.5`$ independently of the settings of the phase shifters. The same is true of particle $`2`$. However, the joint probabilities show interference effects as they do depend on the settings of the phase shifters as follows:

$`P\left\{1^+2^+\right\}`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left(1+\mathrm{cos}\left(\chi \varphi \right)\right)`$ (2)
$`P\left\{1^+2^{}\right\}`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left(1\mathrm{cos}\left(\chi \varphi \right)\right)`$ (3)
$`P\left\{1^{}2^+\right\}`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left(1\mathrm{cos}\left(\chi \varphi \right)\right)`$ (4)
$`P\left\{1^{}2\right\}`$ $`=`$ $`{\displaystyle \frac{1}{4}}\left(1+\mathrm{cos}\left(\chi \varphi \right)\right)`$ (5)
### 3.1 The configuration space-time model

The critical aspects of the motion of the particles take place in the one dimension $`z`$, perpendicular to the beam-splitters; so all features of the evolution of the wave function, relevant to this discussion, take place in the four-dimensional configuration space-time $`(z^{\left(1\right)},t^{\left(1\right)};z^{\left(2\right)},t^{\left(2\right)}).`$ Only the final scattering from the beam-splitters $`(H_1`$and $`H_2)`$ need be modelled in detail as the full reflections (at $`M_1`$and $`M_2)`$ simply serve to change the direction of the particles. In figure 3, we illustrate the possible paths of the particles, in $`\mathrm{\Sigma },`$ in a space-time $`(x,z,t)`$ diagram. In this frame the particles scatter from the full reflecting mirrors at $`t_\lambda ,`$ reach the final beam splitters at $`t_\mu `$ and emerge beyond the interferometers at $`t_\nu .`$ The time-dependence of the two packets in configuration space-time, represented by the two terms in (1), are given in this model by

$$\mathrm{\Psi }(z^{\left(1\right)},t^{\left(1\right)};z^{\left(2\right)},t^{\left(2\right)})=\frac{1}{\sqrt{2}}\left[a(z^{\left(1\right)},t^{\left(1\right)})c(z^{\left(2\right)},t^{\left(2\right)})e^{i\varphi }+d(z^{\left(1\right)},t^{\left(1\right)})b(z^{\left(2\right)},t^{\left(2\right)})e^{i\chi }\right]$$
(6)
According to the wave function given in equation (6) the point $`(z_0^{\left(1\right)},t_0^{\left(1\right)};z_0^{\left(2\right)},t_0^{\left(2\right)})`$ from which we start calculating the trajectory can be chosen arbitrarily. Let us consider two different scenarios.

#### 3.1.1 Scenario 1: configuration space-time trajectories initiated on $`\left(z_0^{\left(1\right)},t_0^{\left(1\right)}=t_\mu ;z_0^{\left(2\right)},t_0^{\left(2\right)}=t_\lambda \right)`$

In this scenario the particles’ time coordinates are such that particle 1 at the final beam-splitter is coordinated with particle 2 at the full reflecting mirror. $`\left|\mathrm{\Psi }(z_0^{\left(1\right)},t_\mu ;z_0^{\left(2\right)},t_\lambda )\right|^2`$ is shown in figure 4, which also illustrates, in the reduced configuration space defined by $`(z^{\left(1\right)},z^{\left(2\right)}),`$ the initial single-particle marginal distributions and the general character of the particle trajectories. For this scenario, the main characteristics of the particles’ motions can be deduced from the fact that configuration space trajectories do not cross. Integrating the equations of motion from specific choices for $`z^{\left(1\right)}`$ and $`z^{\left(2\right)}`$ it is clear that when particle $`1`$ reaches its beam splitter, the packets for particle $`2`$ are still well separated and effectively non-overlapping. Consequently, the two packets in configuration space are non overlapping and hence behave independently as particle $`1`$ scatters from its beam splitter. In a single instance the point representing the configuration of the system must lie in one or other of the configuration space wave packets. If the coordinate of particle 2 lies in $`c`$ then the effective configuration space wave function is

$$a(z^{\left(1\right)},t_\mu )c(z^{\left(2\right)},t_\lambda )e^{i\varphi }$$
(7)
a simple product. Whereas if the coordinate of particle 2 lies in $`b`$ then the effective wave function is

$$d(z^{\left(1\right)},t_\mu )b(z^{\left(2\right)},t_\lambda )e^{i\chi }$$
(8)
In this scenario the possible trajectories of particle 1 at its beam splitter are just those of a single particle scattering from a beam splitter. The non-crossing of the trajectories now applies to the individual trajectories for particle 1 without reference to the position of particle 2 (save to locate the system in one of the quadrants of the configuration space). If particle 1 is located in the forward part of $`a(z^{\left(1\right)},t_\mu )`$ it is transmitted and if in the trailing part it is reflected . A similar argument clearly holds for the case in which particle 2 is in $`b`$, but then we are concerned with the other packet in configuration space.

After particle 1 has scattered there will be four non-overlapping packets in configuration space. Particle 1 is leaving the interferometer whilst particle 2 is approaching its beam splitter. The wave function can be represented by

$$\mathrm{\Psi }(z^{\left(1\right)},t_\nu ;z^{\left(2\right)},t_\mu )=\frac{1}{2}\left[\begin{array}{c}\left\{a_r(z^{\left(1\right)},t_\nu )e^{i\frac{\pi }{2}}+a_t(z^{\left(1\right)},t_\nu )\right\}c(z^{\left(2\right)},t_\mu )e^{i\varphi }\\ +\left\{d_r(z^{\left(1\right)},t_\nu )e^{i\frac{\pi }{2}}+d_t(z^{\left(1\right)},t_\nu )\right\}b(z^{\left(2\right)},t_\mu )e^{i\chi }\end{array}\right]$$
(9)
where the subscripts $`r`$ and $`t`$ represent, respectively, the reflected and transmitted parts of the packets $`a`$ and $`d`$ . As particle 2 progresses towards its beam splitter the four wave packets interfere at the $`z^{\left(2\right)}`$ beam splitter in pairs. The functional form of $`a_r(z^{\left(1\right)},t^{\left(1\right)})`$ and $`d_t(z^{\left(1\right)},t^{\left(1\right)})`$ is identical (the reflected part of $`a`$ coincides with the transmitted part of $`d`$) and we represent this common function by $`a_rd_t`$. The same is true of $`a_t(z^{\left(1\right)},t^{\left(1\right)})`$ and $`d_r(z^{\left(1\right)},t^{\left(1\right)})`$ which we represent by $`a_td_r`$. Rearranging equation (9) we find

$$\mathrm{\Psi }(z^{\left(1\right)},t_\nu ;z^{\left(2\right)},t_\mu )=\frac{1}{2}\left[\begin{array}{c}a_rd_t(z^{\left(1\right)},t_\nu )\left\{c(z^{\left(2\right)},t_\mu )e^{i\frac{\pi }{2}}e^{i\varphi }+b(z^{\left(2\right)},t_\mu )e^{i\chi }\right\}\\ +a_td_r(z^{\left(1\right)},t_\nu )\left\{c(z^{\left(2\right)},t_\mu )e^{i\varphi }+b(z^{\left(2\right)},t_\mu )e^{i\frac{\pi }{2}}e^{i\chi }\right\}\end{array}\right]$$
(10)
now the particle 1 wave packets $`a_rd_t`$ and $`a_td_r`$ are non-overlapping and so once more each part of the wave function behaves independently. As is clear from equation (10), the fate of particle $`2`$ depends on which packet particle 1 is in and on the relative phase of the packets $`c`$ and $`b`$. Notice that as particle 2 approaches its beam-splitter the relative phase of the particle-2 packets $`c`$ and $`b`$ depends not just on the phase shift $`\chi `$ applied to particle-2 packet $`b`$ but also on the phase shift $`\varphi `$ applied to particle 1 at an arbitrarily distant location. If, in a particular case, particle 1 is in $`a_rd_t`$ (in the positive domain of the $`z^{\left(1\right)}`$ axis corresponding with the outcome $`1^+`$) and $`\chi \varphi =0,`$ then all trajectories from $`c(2)`$ are transmitted and all those from $`b(2)`$ are reflected. These are the reduced configuration space, $`(z^{\left(1\right)},z^{\left(2\right)}),`$ trajectories shown in figure 4 in the region where $`z^{\left(1\right)}`$ is positive (on the right of the diagram); they correspond with the outcome $`1^+2^+`$. If on the other hand particle 1 is located in $`a_td_r`$ (in the negative domain of the $`z^{\left(1\right)}`$ axis corresponding with the outcome $`1^{}`$) and $`\chi \varphi =0,`$then all trajectories from $`c(2)`$ are reflected and all those from $`b(2)`$ are transmitted. These trajectories are also shown in figure 4 in the region where $`z^{\left(1\right)}`$ is negative (on the left of the diagram); they correspond with the outcome $`1^{}2^{}`$. Changing the phase difference, $`\chi \varphi ,`$ will produce different trajectories but we need not consider the alternatives here.

#### 3.1.2 Scenario 2: configuration space-time trajectories are initiated on $`\left(z_0^{\left(1\right)},t_0^{\left(1\right)}=t_\lambda ;z_0^{\left(2\right)},t_0^{\left(2\right)}=t_\mu \right)`$

In this scenario the particles’ time coordinates are such that particle 2 at the final beam-splitter is coordinated with particle 1 at the full reflecting mirror. $`\left|\mathrm{\Psi }(z_0^{\left(1\right)},t_\lambda ;z_0^{\left(2\right)},t_\mu )\right|^2`$ is plotted in the reduced configuration space $`(z^{\left(1\right)},z^{\left(2\right)})`$ corresponding with $`t_0^{\left(1\right)}=t_\lambda ,t_0^{\left(2\right)}=t_\mu `$ in figure 5, along with indicative trajectories for the case in which $`\chi \varphi =0`$. The trajectories are deduced in the same manner as for the alternative scenario discussed above and the motion of particle 2 at its beam splitter is independent of the location of particle 1 within the appropriate configuration space packet. Particles in the forward parts of the packets $`b\left(2\right)`$ and $`c\left(2\right)`$ are transmitted whilst those in the trailing parts are reflected. The fate of particle 1 at its beam splitter then depends on the position of particle 2 after passage through the beam splitter.

#### 3.1.3 Comparison of the scenarios

Consider the case in which particle 1 is located in the front part of packet $`a(1)`$, in scenario 1 this particle will definitely be transmitted (irrespective of the position of particle 2 in its packet), whereas in scenario 2, if particle 2 is in the rear part of $`c\left(2\right),`$ then particle 1 will be reflected. If in a given single run of the experiment the choice between the different scenarios is an arbitrary choice of the “observer” (rather than a “beable” determined by the hidden-variable theory) then there is a contradiction: this is what happens in the multi-simultaneity theory and forms the basis of Hardy’s argument. Hardy in fact gives no explicit rule for coordinating the particle time coordinates, but implicitly relies on the rule that the coordinates are to be coordinated along the equal-time hypersurfaces of the arbitrary frame of reference chosen to describe the experiment. This is similar to multi-simultaneity theory which also relies on a non-Lorentz invariant rule.

According to multi-simultaneity theory, the frame of reference in which the two particles are coordinated along the equal time hypersurfaces is chosen to be the rest frame of the massive apparatuses with which the particles interact. The apparatus components in the two distant wings of the HSZ experiment can be put in such a state of motion that, according to multisimultaneity, both of the scenarios that we have discussed apply at once. It is then conjectured that this clash is reflected in nature by the loss of correlations.

Bohm’s preferred-frame theory rejects the joint applicability of the two scenarios and argues that there is only one preferred frame, $`\mathrm{\Sigma }^{}`$, in which the results can be calculated correctly. The preferred frame of reference may, or may not, coincide with a frame which has $`t_\lambda ^{(1)}=t_\mu ^{(2)}`$, but at most only one of the scenarios we can calculate can describe the correct motion. The preferred frame is undetectable experimentally.

In our approach the different possible motions for the particles in the two scenarios arise, not as a result of different arbitrary choices of experimenters, but from different initial conditions, $`(z_0^{\left(1\right)},t_0^{\left(1\right)};z_0^{\left(2\right)},t_0^{\left(2\right)}),`$ that may, or may not, have been physically realized for a given experimental situation and, given the initial values (which determines the coordination of the trajectories) our calculation yields the same motion regardless of our choice of frame of reference. The two scenarios correspond to different and exclusive “experimental runs”; they are not equally valid descriptions of one and the same experimental run. If, for example, the wave packets in fact emerge simultaneously in a given frame of reference, then this determines the ensemble of possible, physically realizable, initial configuration space-time points (and hence coordinations) for this particular experiment. Observers in frames of reference in relative motion will judge simultaneity differently, but this has nothing to do with the actual set of initial points in configuration space-time that are consistent with the experimental conditions or the way in which the points on the individual particle trajectories are in fact coordinated according to our lorentz invariant rule. So, a given instance of the experiment will have a corresponding lorentz-invariant trajectory in the configuration space-time, but, of course, we can neither know in advance which trajectory is actualized nor control the hidden variables. Detection of the particles at the space-time points $`(z^{\left(1\right)},t^{\left(1\right)}),(z^{\left(2\right)},t^{\left(2\right)})`$ does not reveal sufficient information to determine the configuration-space trajectory which the particles in fact followed; additionally one needs to know whether the particle trajectories were coordinated at these points. In other words, the particles may have been detected at $`(z^{\left(1\right)},t^{\left(1\right)})(z^{\left(2\right)},t^{\left(2\right)})`$ but this does not reveal whether these points are coordinated. Initiating a configuration-space-time trajectory from the point $`(z^{\left(1\right)},t^{\left(1\right)};z^{\left(2\right)},t^{\left(2\right)})`$, with the idea of retrodicting the system trajectory, would assume that the individual trajectories are coordinated by this point, which need not be the case.

## 4 Conclusion

The apparent lack of a covariant extension of the de Broglie-Bohm hidden-variable theory of relativistic quantum mechanics, which respects lorentz invariance at the level of the hidden variables, has often been cited as a major problem. In this paper we have shown how our lorentz-invariant extension of the de Broglie-Bohm approach can be applied to EPR - type experiments to give a unique and unambiguous lorentz invariant description of the individual processes which underlie the statistical predictions of quantum theory. Our approach is in accord with non-relativistic de Broglie-Bohm theory in which, given a system’s wave function, one only needs to specify an initial position in the system’s configuration space-time in order to completely determine the motion. However, in the relativistic theory the specification of the initial position is no longer sufficient, one also needs to specify a rule according to which the particles’ coordinates are coordinated (beyond the initial point) in integrating the equations of motion. The initial point, plus the rule, leads to a unique trajectory in the system’s configuration space-time for each experimental run. Hence for any experiment one has a pair of unique world lines along which the coordinates are coordinated according to the given configuration space-time trajectory. One can then choose to describe the well-defined configuration space-time trajectory using any inertial frame that one likes, this choice is arbitrary just as one would expect in a relativistic theory.

The adoption of non-lorentz invariant (or inertial frame dependent) rules of coordination leads to contradictions, as Hardy has demonstrated and as is clear in multisimultaneity theory. In this paper we have shown how the ambiguities discussed by Hardy (and others) can be avoided in our approach by the use of a natural lorentz invariant theory and how the fundamental notion of lorentz invariant “beables” can be retained.

## 5 Figure Captions

Figure 1. Space -time paths in the EPR-Bohm experiment. The measurements are carried out simultaneously in this frame at $`t=t_i`$. (Arbitrary units).

Figure 2. The Horne-Shimony-Zeilinger (HSZ) experiment. Particle 1 encounters a beam-splitter ($`H_1`$) at $`x=10`$, whilst particle two encounters a beam splitter ($`H_2`$) at $`x=10`$ (arbitrary units).

Figure 3. Space-time paths in the HSZ experiment in the $`\mathrm{\Sigma }`$ frame. ”ardt” labels the exit beam composed of the reflected part of packet $`a(1)`$ and the transmitted part of packet $`d(1)`$. The other labels have similar interpretation.

Figure 4. $`\left|\mathrm{\Psi }(z^{\left(1\right)},t_\mu ;z^{\left(2\right)},t_\lambda )\right|^2`$in the reduced configuration space $`(z^{\left(1\right)},z^{\left(2\right)})`$ shown with indicative trajectories for the case in which $`\chi \varphi =0`$ for scenario 1 in which the trajectories are initiated in positions for which $`t^{\left(1\right)}=t_\mu `$ and $`t^{\left(2\right)}=t_\lambda .`$

Figure 5. $`\left|\mathrm{\Psi }(z^{\left(1\right)},t_\lambda ;z^{\left(2\right)},t_\mu )\right|^2`$in the reduced configuration space $`(z^{\left(1\right)},z^{\left(2\right)})`$ shown with indicative trajectories for the case in which $`\chi \varphi =0`$for scenario 2 in which the trajectories are initiated in positions for which $`t^{\left(1\right)}=t_\lambda `$ and $`t^{\left(2\right)}=t_\mu .`$


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# Time evolution in the Morse potential using supersymmetry: dissociation of the NO molecule

## Abstract

We present an algebraic method for treating molecular vibrations in the Morse potential perturbed by an external laser field. By the help of a complete and normalizable basis we transform the Schrödinger equation into a system of coupled ordinary differential equations. We apply our method to calculate the dissociation probability of the NO molecule excited by chirped laser pulses. The dependence of the molecular dipole-moment on the interatomic separation is determined by a quantum-chemical method, and the corresponding transition dipole moments are given by approximate analytic expressions. These turn out to be very small between neighboring stationary states around the vibrational quantum number $`m=42`$, therefore we propose to use additional pulses in order to skip this trapping state, and to obtain a reasonable dissociation probability.

An important model for anharmonic molecular vibrations, allowing also for dissociation is the Morse Hamiltonian M

$$\widehat{H}_0=\frac{\widehat{P}^2}{2m}+D_0\left[\mathrm{exp}(2\alpha \widehat{X})2\mathrm{exp}(\alpha \widehat{X})\right].$$
(1)
We shall consider the time development of a molecular state in this potential coupled also to an external classical field via the dipole interaction. Thus we shall give the solution of the time dependent Schrödinger equation:

$$i\mathrm{}\frac{d|\mathrm{\Phi }}{dt}=[\widehat{H}_0\widehat{\mu }E(t)]|\mathrm{\Phi },$$
(2)
where $`\widehat{\mu }(\widehat{X})`$ is the molecular dipole moment, and $`E`$ is the electric field strength of the external field. Introducing the parameters: $`\omega _0=\alpha \sqrt{\frac{2D_0}{m}}`$ and $`s=\frac{\sqrt{2mD_0}}{\mathrm{}\alpha }1/2`$, and the dimensionless operators $`X=\alpha \widehat{X}`$, $`P=\widehat{P}/\alpha \mathrm{}`$ the dimensionless Hamiltonian $`H_0=\{(2s+1)/\mathrm{}\omega _0\}\widehat{H}_0`$ can be recast in the form

$$H_0=A^{}(s)A(s)s^2.$$
(3)
Here $`A(q)=qI(s+1/2)\mathrm{exp}(X)+iP`$, and $`A^{}(q)=qI(s+1/2)\mathrm{exp}(X)iP`$ are generalized supersymmetric ladder operators DKS88 , allowing the case $`qs`$, as well. They satisfy the following commutation relations

$`[A(q),A^{}(q^{})]`$ $`=`$ $`(q+q^{})I\left(A(q)+A^{}(q^{})\right),`$ (4)
$`[A(q),A(q^{})]`$ $`=`$ $`0,\text{ }[A^{}(q),A^{}(q^{})]=0.`$
As $`A^{}(s)A(s)=A(s)A^{}(s)2s+1`$ is a shape invariant supersymmetric operator DKS88 , the solution of the eigenvalue equation $`H_0|\psi _m(s)=E_m(s)|\psi _m(s)`$ can be found as follows BM99

$`|\psi _m(s)`$ $`=`$ $`𝒩_mA^{}(s)\mathrm{}A^{}(sm+1)|\psi _0(sm),`$
$`E_m(s)`$ $`=`$ $`(sm)^2,m=0,1,\mathrm{}[s],`$ (5)
where $`𝒩_m=\sqrt{\frac{(2s2m)!}{m!(2sm)!}}`$, and $`|\psi _0(sm)`$ is the single nondegenerate vector annihilated by $`A(sm)`$

$$A(sm)|\psi _0(sm)=0.$$
(6)
Using coordinate representation it can be simply proven that $`|\psi _0(sm)`$, as well as $`|\psi _m(s)`$ are normalizable if and only if $`m<s`$, therefore the number of bound states is $`[s]+1`$, where $`[s]`$ denotes the largest integer that is smaller than $`s`$. The infinite dimensional Hilbert space of the problem is, however a direct sum: $`=^{}^+`$, where $`^{}`$ is the finite ($`\left[s\right]+1`$) dimensional subspace spanned by the bound states, while $`^+`$ is an infinite dimensional subspace with elements obtainable as continuous superpositions of positive energy eigenstates.

Instead of using the non-normalizable continuum energy eigenstates, we introduce algebraically a true orthonormal basis in $``$ that allows a natural discretization of time dependent problems. Let $`\sigma =s[s]`$, and starting from the state $`|\varphi _0`$ defined by the relation $`A(\sigma )|\varphi _0=0`$, we introduce the following series of states

$$|\varphi _n=\{\underset{k=1}{\overset{n}{}}C_k^1A^{}(\sigma +k1)\}|\varphi _0,$$
(7)
where the coefficients $`C_k=\sqrt{k(k+2\sigma 1)}`$ ensure the normalization. We will call the states $`|\varphi _n`$ quasi-number states pss . From the definition (7) it is also seen that the neighboring quasi-number states are connected as

$`A^{}(\sigma +n)|\varphi _n`$ $`=`$ $`C_{n+1}|\varphi _{n+1},`$
$`A(\sigma +n)|\varphi _n`$ $`=`$ $`C_n|\varphi _{n1}.`$ (8)
The orthogonality of the $`|\varphi _n`$ states can be seen by using the commutators (4). In coordinate representation they have the form

$$\varphi _n(x)=\sqrt{n!/\mathrm{\Gamma }(2\sigma +n)}y^\sigma (x)\mathrm{exp}(\frac{y(x)}{2})L_n^{2\sigma 1}(y(x)),$$
(9)
where $`L_n^{2\sigma 1}`$ is a generalized Laguerre polynomial ASHMF ; Szego  of the variable $`y(x)=(2s+1)e^x`$. In contrast to the energy eigenfunctions, these wave functions form a complete orthonormal set of square integrable functions Szego , therefore the quasi-number states constitute a true orthonormal basis in the Hilbert space.

Using the properties of the supersymmetric ladder operators $`A^{}`$ and $`A`$, one can calculate the matrix of $`H_0`$ in this basis

$`\varphi _m\left|H_0\right|\varphi _n=\left(C_m^2s^2+(m\left[s\right])^2\right)\delta _{m,n}`$
$`+(\left[s\right]n)C_m\delta _{m,n+1}+(\left[s\right]m)C_n\delta _{m+1,n}.`$ (10)
It consists of two blocks, the one corresponding to $`0n,m[s]`$ is $`\left[s\right]+1`$ dimensional, whereas the other one, corresponding to $`n,m>[s]`$ is infinite dimensional, and both blocks are tridiagonal. The block structure shows that the first $`\left[s\right]+1`$ quasi-number states span an invariant subspace of $`H_0`$, in which it can be diagonalized. This subspace should coincide with $`^{}`$, as $`H_0`$ has exactly $`\left[s\right]+1`$ nondegenerate eigenvalues with normalizable eigenstates. The orthogonality relation

$$\varphi _n|\psi _m=0,\text{ for }m=0,1\mathrm{}\left[s\right],\text{ and }n>\left[s\right]\text{ }$$
(11)
equivalent to the above statement can be proven directly, and the expressions of the overlaps $`\varphi _n|\psi _m`$ for $`n[s]`$ can be determined explicily MBtobe .

We will consider the time evolution of molecular vibrations subject to an external classical field as described by Eq. (2). In the dimensionless units used in Eq. (3) the interaction term, $`\widehat{H}_{\text{int}}=\widehat{\mu }(\widehat{X})E(t)`$ can be written as

$$H_{\text{int}}=\mu (X)(t),$$
(12)
where we have introduced $`\mu =\frac{\alpha }{q_e}\widehat{\mu }`$, with an effective charge $`q_e=\frac{d\widehat{\mu }(x)}{dx}|_{x=0}`$, and $`(t)=\frac{(2s+1)q_e}{\mathrm{}\omega _0\alpha }E(t)`$ denotes the electric field strength in our units. As we will solve the Schrödinger equation (2) in the quasi-number state basis, we also need to know the matrix of the dipole moment in this basis. Due to the algebraic properties of the quasi-number states, the matrix of $`\mu (X)`$ can also be determined analytically for certain cases. Let us suppose that the dipole moment can be approximated by an operator of the form

$$\mu (X)=_i\mu _i(X)=_i(a_iX+d_i)e^{\gamma _iX},$$
(13)
where $`a_i`$, $`d_i`$ and $`\gamma _i`$ are real numbers. Taking only a single term with $`d=\gamma =0`$ would mean the simplest linear dipole moment borrowed from atomic calculations and used sometimes for molecules as well. This latter approach, however, overestimates the strength of the interaction at larger atomic separations and leads to an unrealistically high dissociation probability.

By the aid of Eq. (7) and the fact that $`[\mu (X),A^{}(q)]=[\mu (X),iP]=\frac{d\mu (X)}{dX}`$, recurrence relations can be derived for the matrix elements of $`\mu (X)`$ between the states $`|\varphi _n`$. We have

$`\varphi _m|Xe^{\gamma X}|\varphi _{n+1}=[(nm\gamma )\varphi _m\left|Xe^{\gamma X}\right|\varphi _n`$
$`+C_m\varphi _{m1}\left|Xe^{\gamma X}\right|\varphi _n+\varphi _m|e^{\gamma X}|\varphi _n]/C_{n+1},`$
$`\varphi _m\left|e^{\gamma X}\right|\varphi _{n+1}=[C_m\varphi _{m1}\left|e^{\gamma X}\right|\varphi _n)`$
$`+(nm\gamma )\varphi _m\left|e^{\gamma X}\right|\varphi _n]/C_{n+1}.`$ (14)
Then all the necessary matrix elements can be calculated, starting from terms $`\varphi _0|X\mathrm{exp}(\gamma X)|\varphi _0`$ and $`\varphi _0\left|\mathrm{exp}(\gamma X)\right|\varphi _0`$. These latter can be obtained via integration in coordinate representation using the wave function $`\varphi _0(x)`$ of Eq. (9), and we get

$$\varphi _0\left|Xe^{\gamma X}\right|\varphi _0=\frac{\mathrm{\Gamma }(2\sigma +\gamma )}{\left(2s+1\right)^\gamma \mathrm{\Gamma }(2\sigma )}[\mathrm{ln}(2s+1)\stackrel{~}{\psi }(2\sigma +\gamma )],$$

$$\varphi _0|e^{\gamma X})|\varphi _0=\frac{\mathrm{\Gamma }(2\sigma +\gamma )}{\left(2s+1\right)^\gamma \mathrm{\Gamma }(2\sigma )},$$
(15)
where $`\stackrel{~}{\psi }`$ denotes Euler’s digamma function ASHMF .

The values of the parameters $`a_i`$, $`d_i`$ and $`\gamma _i`$ can be obtained by fitting the function (13) to experimental dipole curves, or to those obtained from molecular calculations.

The quasi-number states constitute a complete orthonormal basis, hence one can expand the solution $`|\mathrm{\Phi }(t)`$ of Eq. (2) in the form: $`|\mathrm{\Phi }(t)=_{n=0}^{\mathrm{}}c_n(t)|\varphi _n`$. Measuring the time $`t`$ in units of $`T=2\pi /\omega _0`$, the Schrödinger equation can be written as the following infinite system of ordinary differential equations

$$i\dot{c}_n=\frac{2\pi }{2s+1}\underset{m=0}{\overset{\mathrm{}}{}}\left\{\varphi _n|H_0|\varphi _m(t)\varphi _n|\mu |\varphi _m\right\}c_m.$$
(16)
where $`\varphi _n|H_0|\varphi _m`$ and $`\varphi _n|\mu |\varphi _m`$ are given by the expressions (10) and (14), respectively. We note here that the usual method of solving the time evolution of the molecular state is based on the split operator method FFS82 . That approach solves the partial differential equation corresponding to Eq. (2), and yields an approximate wave function of the variables $`x`$ and $`t`$. In contrast, we solve a system of ordinary equations allowing a higher accuracy in the calculations.

We will apply our method to determine the dissociation probability of a molecule. This is a time dependent quantity defined as the projection probability of $`|\mathrm{\Phi }(t)`$ on $`^+`$ that can be given as

$$𝒫(t)=1\underset{m=0}{\overset{[s]}{}}|\mathrm{\Phi }(t)|\psi _m|^2=1\underset{m=0}{\overset{[s]}{}}c_m^{}(t)c_m(t).$$
(17)
To calculate the dissociation probability above, one has to solve the set of the dynamical equations (16) and determine the coefficients $`c_m(t)`$ for $`0m[s]`$. In practice one has to truncate the system (16), and we have to use a numerical method to find the solution.

The restriction of the number of the dynamical equations to a finite number is done here in two steps. First we consider the problem in a large subspace of dimension $`N[s],`$ and neglect the contribution of those states $`|\varphi _n`$ for which $`n>N`$ . Then the Hamiltonian is represented by an operator which is restricted to the finite $`N`$ dimensional subspace, spanned by the orthonormal system: $`\{|\psi _m,\text{ }m=0,1,2\mathrm{}\left[s\right],\text{ }|\varphi _n,\text{ }n=\left[s\right]+1,\mathrm{}N\}.`$ We denote this operator by $`H^{(N)}=H_0^{(N)}\mu ^{(N)}E(t)`$ where $`H_0^{(N)}`$ and $`\mu ^{(N)}E(t)`$ are the truncated operators, so that their matrices are of dimension $`N`$.

Before solving the already finite number of ordinary differential equations, we perform a unitary transformation on our truncated basis and bring $`H_0^{(N)}`$ into diagonal form for $`n>[s]`$, too. Due to the fact that the matrix of $`H_0^{(N)}`$ is finite tridiagonal this can be done by the help of a very fast algorithm. This yields positive energy eigenvalues $`E_n^{(N)}`$ ($`\left[s\right]<nN`$) and eigenstates $`|\psi _n^N`$, which we can use for the description of the dissociated molecule. If $`N`$ is large enough, then the lowermost positive energies $`E_n^{(N)}`$ follow densely each other, and approximate satisfactorily the continuous energy spectrum above the dissociation threshold. In the second step of the approximation, we restrict the calculation to the bound subspace and to those $`|\psi _n^N`$ states with $`n>[s]`$, for which the dipole couplings with the bound energy eigenstates are non-negligible. In the application to be discussed below, it turns out that the latter are significant only for those states that correspond to the lowest positive energy values $`E_n^{(N)}`$ with $`n=[s]+1,\mathrm{}M`$, so that $`MN`$. Therefore, in order to follow the dissociation process, it is enough to solve Eq. (16) in the basis $`|\psi _m`$, $`|\psi _n^N`$, which means that we expand the time dependent state as $`|\mathrm{\Phi }(t)=_{n=0}^Mb_n(t)|\psi _n`$, where now the notation $`|\psi _n`$ has been used also for $`|\psi _n^N`$ with $`n=[s]+1,\mathrm{}M`$. Then we solve the system of $`M`$ ordinary differential equations that describes the time evolution of the coefficients $`b_n`$ and calculate the dissociation probability via Eq. (17) with the obvious $`c_m(t)b_m(t)`$ replacement.

In what follows we are going to apply our method for the determination of the dissociation probability of the nitrogen-oxide (NO) molecule, excited by an appropriate laser field T94 . We have used a Morse potential with the following data in the electronic ground state HH : $`m=7.46\mathrm{a}.\mathrm{u}.`$, $`D=6.497\mathrm{eV}`$ and $`\alpha =27.68\mathrm{nm}^1`$, yielding $`s=54.54`$.

The potential and the dependence of the dipole moment on the interatomic separation are depicted in Fig. 1. The circles show the dipole moments of NO at various interatomic separations that we have calculated by an unrestricted density functional method BF . The dotted line is a fitted function of the form Eq. (13) with two terms, and with the parameter values: $`a_1=9.66`$, $`a_2=10.64`$, $`d_1=d_2=0`$, $`\gamma _1=0.927`$, $`\gamma _2=0.870`$.

The corresponding matrix elements have been determined analytically by using the recurrence relations (14-15), and those between the first second and third neighbors are shown in Fig 2.

In our calculations we have chosen the truncation indices to be $`N=3000`$, and $`M=200`$, as increasing these values had no effect on the results. (Note that the number of bound states is now $`[s]+1=55`$). The initial state was taken to be the vibrational ground state, and we devised the excitation with the aim to acheive a significant dissociation probability.

According to CBC90  one can think of the desired time evolution as a sequence of two-level transitions. There are two conditions to be fulfilled: the electric field should be approximately resonant with the actual transition, and its area per transition CBC90  should be around $`\pi `$. In order to maintain the resonance condition during the whole process, it is appropriate to use continuously chirped pulses CBC90 . If the frequency of the pulse decreases slowly enough, then it is possible to consider its effect as a sequence of approximately resonant two-level transitions. For low vibrational quantum numbers the coupling is largest between the nearest neighbors, therefore at the beginning the excitation has to drive the system through the ladder of neighboring energy eigenstates towards the continuum. However, as it is seen in Fig. 2, there is a minimum in the $`mm+1`$ couplings at $`m=42`$, therefore this vibrational quantum number corresponds to a trapping state. This is a consequence of the shape of the dipole moment curve (Fig. 1) and it would be absent in the linear approximation $`\mu (X)X`$. One can circumvent the problem by lengthening the pulse in time, but we present a different route here with the three pulses shown in Fig. 3 exploiting other than first neighbor transitions, as well.

The area condition could be met for all three pulses with distorted secant-hyperbolic envelopes: $`=_a/[\mathrm{exp}(t_0t)/\tau _f+\mathrm{exp}(tt_0)/\tau _t]`$ with different exponentials in their fronts $`(\tau _f)`$, and tails $`(\tau _t)`$. The chirping rates are seen in Fig. 2, while the other data of the pulses are given in the caption. Using these parameters, the first pulse drives the molecule into a superposition of a few states $`|\psi _m`$ around $`m=31`$. As seen in Fig. 2, the $`mm+2`$ matrix elements are getting larger here than those connecting the neighboring states, and the former have also nonvanishing values around $`m=42`$. This implies that a second laser pulse with an initial carrier frequency being in approximate resonance with the corresponding $`mm+2`$ transition will continue the dissociation process and let the molecular state jump over the trap. After this second pulse, the distribution of the populated states is not so narrow as it was before, which is a consequence of the presence of second neighbor transitions. The most probably populated states are now so close to the continuum limit that a final pulse – even without chirping – leads to a dissociation probability that is more than $`40\%`$. As shown in Fig. 3, this probability is practically zero before the third pulse.

In summary, we have presented a method based on supersymmetric quantum mechanics that leads to a system of ordinary differential equations describing molecular time evolution. We have applied this method for devising laser pulses leading to a significant dissociation probability of the NO molecule with a realistic dipole moment.

We thank A. Czirják and A. Lőrincz for discussions. This work was supported by the Hungarian Scientific Research Fund (OTKA) under contract No. T32920, and by the Hungarian Ministry of Education under contract No. FKFP 099/2001.