COMPARISON OF THEORETICAL AND EXPERIMENTAL DIFFERENTIAL CROSS-SECTIONS FOR THE H+D-2 REACTION

被引：30

作者：

MIELKE, SL

TRUHLAR, DG

SCHWENKE, DW

机构：

[1] UNIV MINNESOTA,DEPT CHEM,CHEM PHYS PROGRAM,MINNEAPOLIS,MN 55455

[2] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

[3] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 04期

关键词：

D O I：

10.1021/j100055a002

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：

We present accurate quantum mechanical differential cross sections for the H + D-2 reaction. Results are given for two potential energy surfaces and three initial states at relative translational energies of E(rel) = 0.525-0.562 eV. Comparisons are made to quasiclassical trajectory simulations and experiments. The average final rotational quantum number is 12% less than the quasiclassical one, and the quantal and classical differential cross sections have qualitatively different shapes. The theoretical differential cross sections show less forward scattering than experiment.

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页码：1053 / 1057

页数：5

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