ISSN:
1432-2234
Keywords:
Energy surfaces in the complex plane
;
HF+
;
Semiclassical collision theory
;
Spinorbit interaction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract We calculate the energies of the 2∑+ and 2Π states of the HF+ system by the ab initio restricted Hartree-Fock method at a number of real and complex values of the internuclear separation. The energies of the associated spin-orbit states are calculated via a semiempirical scheme. The complex intersection point of these energy curves, an integral component of a semiclassical theory of electronic transitions, is determined by the ab initio calculations. The intersection point is also determined, for comparative purposes, by other methods of analytic continuation, i.e., Gaussian and rational-fraction fits to the real-valued energy calculations. Semiclassical dynamical calculations of the cross section for the process F(2 P 3/2)+H+ → F(2 P 1/2)+H+ using the various intersection points yield differences up to 20%.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548453
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