ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Wave functions can be written, for short de Broglie wavelengths, in an eikonal form where the preexponential factor relates to the divergence of streamlines. A method is presented to calculate this divergence by generating the Jacobian of a variable transformation along a classical trajectory without requiring the simultaneous integration of adjacent trajectories. For a system with N + 1 degrees of freedom, there are 2(N + 1)2 differential equations that must be solved simultaneously to generate the trajectories and the Jacobian. Results are presented for a photodissociation cross section calculation in which the eikonal wave functions have been used in the transition integrals.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320726
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