A MORE ACCURATE POTENTIAL-ENERGY SURFACE AND QUANTUM-MECHANICAL CROSS-SECTION CALCULATIONS FOR THE F+H2 REACTION

被引：80

作者：

MIELKE, SL

LYNCH, GC

TRUHLAR, DG

SCHWENKE, DW

机构：

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

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

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)85411-G

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：

A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published 5SEC surface is presented. The new surface was obtained using accurate three-dimensional quantum mechanical scattering calculations to test the effects of various modifications of the 5SEC surface. We also calculated well converged quantum mechanical vibrational branching ratios and differential cross sections for the 6SEC surface for four sets of initial conditions; these results show good agreement with experiment for low initial rotational quantum number; increasing the rotational quantum number diminishes the forward scattering, but not as much as has been inferred from experiment.

引用

页码：10 / 16

页数：7

共 65 条

[1] QUASI-CLASSICAL TRAJECTORY STUDY OF THE F+H-2(D(2))-]HF (DF)+H(D) REACTION - VIBRATIONALLY STATE RESOLVED INTEGRAL AND DIFFERENTIAL CROSS-SECTIONS [J].