An ab initio study of the O(D-1)+HCl reaction

被引：51

作者：

Hernandez, ML ^{[1
]}

Redondo, C ^{[1
]}

Lagana, A ^{[1
]}

deAspuru, GO ^{[1
]}

Rosi, M ^{[1
]}

Sgamellotti, A ^{[1
]}

机构：

[1] UNIV PERUGIA,DIPARTIMENTO CHIM,I-06123 PERUGIA,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 105卷 / 07期

关键词：

D O I：

10.1063/1.472159

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：

The potential energy surface of the O(D-1)+HCl reaction has been calculated at an ab initio level. The calculated values have been fitted using a bend-order polynomial. On this potential energy surface quasiclassical trajectory calculations have been performed. These calculations reproduce most of the available experimental information better than the other existing potential energy surfaces. (C) 1996 American Institute of Physics.

引用

页码：2710 / 2718

页数：9

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