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.

引用

页码：91 / 104

页数：14

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