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An improved eikonal treatment of rotationally inelastic HeH 2 scattering
Author(s) -
Chen Joel M.,
Famini George R.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560480850
Subject(s) - semiclassical physics , diabatic , eikonal equation , inelastic scattering , atomic physics , physics , scattering , amplitude , quantum , excited state , eikonal approximation , quantum mechanics , quantum electrodynamics , adiabatic process
A variation of the usual semiclassical short wavelength (eikonal) method was recently applied to model calculations of electronically diabatic atom–atom collisions. Microreversibility was computationally imposed on the dynamics by following trajectories initiating in the ground and excited states simultaneously. When imporved transition probabilities for several two‐state systems were obtained in this manner, a multistate application was selected. Self‐consistent eikonal/averaged effective potential ( SCE / AEP ) state to state calculations are performed for rotationally inelastic HeH 2 scattering at total energies of .1 and .9 eV. using an (8,2) basis (7 states). Phase shifted amplitudes are introduced that add constraints to the coupled differential equations and reduce cpu time. Definite parity partial and total cross sections compare favorably to the previous semiclassical coupled states ( SCS ) results of Billing (1978) as well as to both the quantum ADP j z and CC results of Shimoni and Kouri (1977). © 1993 John Wiley & Sons, Inc.