A DETAILED 3-DIMENSIONAL QUANTUM STUDY OF THE LI+FH REACTION

被引：81

作者：

PARKER, GA

LAGANA, A

CROCCHIANTI, S

PACK, RT

机构：

[1] UNIV PERUGIA,DIPARTIMENTO CHIM,I-06100 PERUGIA,ITALY

[2] LOS ALAMOS NATL LAB,DIV THEORET,LOS ALAMOS,NM 87545

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 03期

关键词：

D O I：

10.1063/1.468911

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：

Accurate quantum reactive scattering calculations in the full three-dimensional physical space have been carried out for the Li+FH reaction at zero total angular momentum using the adiabatically adjusting principal axis of inertia hyperspherical coordinate formalism. The procedures for fitting the potential energy surface, calculating the surface functions, and propagating the solutions in a coupled channel treatment are given and discussed. Features of the resulting reactive probability plots are analyzed, and simple explanations of a number of the quantum resonance and oscillatory features are found. © 1995 American Institute of Physics.

引用

页码：1238 / 1250

页数：13

共 62 条

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