QUANTUM DYNAMICS OF CHEMICAL-REACTIONS BY CONVERGED ALGEBRAIC VARIATIONAL CALCULATIONS

被引：47

作者：

TRUHLAR, DG

SCHWENKE, DW

KOURI, DJ

机构：

[1] UNIV MINNESOTA, INST SUPERCOMP, MINNEAPOLIS, MN 55455 USA

[2] NASA, AMES RES CTR, MOFFETT FIELD, CA 94035 USA

[3] UNIV HOUSTON, DEPT CHEM, HOUSTON, TX 77204 USA

[4] UNIV HOUSTON, DEPT PHYS, HOUSTON, TX 77004 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 19期

关键词：

D O I：

10.1021/j100382a007

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：

This paper describes recent progress in using algebraic variational methods and ℒ2 basis sets for converged quantum mechanical calculations of chemical reaction dynamics of the H + H2, O + H2, H + HBr, and F + H2 reactions and the isotopically substituted reactions D + H2 and O + HD and some of the reverse reactions. The paper emphasizes calculations based on the generalized Newton variational principle. © 1990 American Chemical Society.

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页码：7346 / 7352

页数：7

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