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Effect of phase and orbital wave parameter choices on CS and IOS degeneracy averaged differential cross sections

Journal Article · · J. Chem. Phys.; (United States)
DOI:https://doi.org/10.1063/1.440449· OSTI ID:5122691
The effect of phase choice and partial wave parameter choice on CS and IOS inelastic degeneracy averaged differential cross sections is studied. An approximate simplified CS scattering amplitude for l-bar=1/2(l'+l) is derived and is shown to have a form which closely resembles the McGuire--Kouri scattering amplitude for odd ..delta..j transitions and reduces to it for even ..delta..j transitions. The choice of phase in the CS wave function is shown to result in different approximations which yield significantly different shapes for the degeneracy averaged differential cross section. Time reversal symmetry arguments are employed to select the proper phase choice. IOS calculations of the degeneracy averaged differential cross sections of He--CO, He--Cl and Ne--HD using l-bar=1/2(l+l') and the phase choice which ensures proper time reversal symmetry are found to correct the phase disagreement which was previously noted for odd ..delta..j transitions using l-bar=l or l' and either the time reversal phase or other phase choices.
Research Organization:
Departments of Chemistry and Physics, University of Houston, Houston, Texas 77004
OSTI ID:
5122691
Journal Information:
J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 73:6; ISSN JCPSA
Country of Publication:
United States
Language:
English