CONVERGED VARIATIONAL QUANTUM SCATTERING RESULTS FOR THE 3-DIMENSIONAL F+D2 REACTION

被引：45

作者：

DMELLO, M ^{[1
]}

MANOLOPOULOS, DE ^{[1
]}

WYATT, RE ^{[1
]}

机构：

[1] UNIV TEXAS,INST THEORET CHEM,AUSTIN,TX 78712

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 168卷 / 02期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(90)85114-R

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：

Converged J=0 quantum reaction probabilities over the translational range 0.04 to 4.84 kcal/mol are computed for the 3D F+D2 reaction, using the log derivative version of the Kohn variational principle. Rotational distributions for the DF ν′=3 and ν′=4 product states formed from the ν=0, j=0 initial state are plotted. The results are considered in the light of available experimental and theoretical work on the F+H2, F+D2 and F+HD reactions. © 1990.

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页码：113 / 118

页数：6

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