Vector potential approach

There are three ways of implementing the GP boundary condition. These are (1) to expand the wave function in terms of basis functions that themselves satisfy the GP boundary condition [16] (2) to use the vector-potential approach of Mead and Truhlar [6,64] and (3) to convert to an approximately diabatic representation [3, 52, 65, 66], where the effect of the GP is included exactly through the adiabatic-diabatic mixing angle. Of these, (1) is probably the most... 

In the vector potential approach [6], the (real) electronic wave function (4>) is multiplied by a complex phase factor/(4>), defined such that... 

To compute each of the n(ct ), one can generalize the methods used to compute ihG- Hence, the most elegant method would be to use basis functions that satisfy the boundary conditions of Eq. (43), if this were practical to implement. A more general method would be to extend the Mead-Truhlar vector-potential approach [6]. This approach would involve carrying out h calculations, each including a... 

Mead and Truhlar [52] introduced an elegant way of incorporating the geometric phase effect, namely the vector potential approach. In this method, the real electronic wave function 4>(a), where a is any internal angular coordinate describing the motion around the Cl, is multiplied by a complex phase factor c(a) to ensure the single-valuedness of the new complex electronic wave function ... 

Fig. 3 H + H2(v = 0,j = 0) —> H2(v, /) + H para-para state-to-state Pauli-antisymmetiized DCS for two different total energies computed by excluding (NGP) and including the geometric phase explicitly (GPl), by artificially changing the sign of the reactive scattering amplitude, and implicitly (GP2) with the vector potential approach...

Figure 9 plots the degeneracy averaged partial integral cross sections for H- -H2(v = 0, j = 0) Fl2(v = 1, j = 0 — 3) + FI as a function of energy and include all J < 10. The solid curve and solid squares do not include the geometric phase. The short dashed curve and open squares include the geometric phase and are based on the vector potential approach. For the... 

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