USE OF ROTATIONALLY AND ORBITALLY ADIABATIC BASIS FUNCTIONS TO CALCULATE ROTATIONAL EXCITATION CROSS-SECTIONS FOR ATOM-MOLECULE COLLISIONS

被引：33
作者：
MULLANEY, NA [1 ]
TRUHLAR, DG [1 ]
机构：
[1] UNIV MINNESOTA,PROGRAM CHEM PHYS,MINNEAPOLIS,MN 55455
来源：
CHEMICAL PHYSICS | 1979年 / 39卷 / NI期
关键词：
D O I：
10.1016/0301-0104(79)85079-X
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Four schemes for constructing rotational-orbital basis sets for rotational close coupling calculations for atom-molecule. collisions are considered and are applied to calculate 0 → 1, 0 → 2, and 0 → 3 rotational excitation cross sections for He+ HF at energies 0.05 and 0.017 eV. Adiabatic basis sets are shown to converge faster than conventional basis sets in all cases; in some cases the difference is very dramatic. Further, l-dominant bases are shown to be useful for the 0 → 2 and 0 → 3 cross sections. © 1979.
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页码：91 / 104
页数：14
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