THEORETICAL-STUDIES OF THE REACTIVITY AND SPECTROSCOPY OF H+CO REVERSIBLE HCO .1. STABILIZATION AND SCATTERING STUDIES OF RESONANCES FOR J=0 ON THE HARDING ABINITIO SURFACE

被引：45

作者：

CHO, SW ^{[1
]}

WAGNER, AF ^{[1
]}

GAZDY, B ^{[1
]}

BOWMAN, JM ^{[1
]}

机构：

[1] EMORY UNIV,DEPT CHEM,ATLANTA,GA 30322

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 04期

关键词：

D O I：

10.1063/1.461976

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：

We report stabilization and coupled-channel scattering calculations of isolated resonances for a triatomic molecule HCO using a global, ab initio potential energy surface. The lowest nine resonances are identified for total angular momentum J = 0. The two set of calculations agree closely with each other on the resonance locations which are then compared to experimentally determined locations. These resonances show widths varying 10(-6) to 10(0) cm-1. Pictures of resonance wave functions are presented for the proper assignment of quantum numbers of resonance states. A simple technique for locating very narrow resonances in scattering calculations is presented and a worked example shows large savings of computational efforts for scattering calculations. Partial widths and resonance lifetimes are obtained by analysis of the S matrices. Final state distribution probabilities are presented for resonance and direct scattering and the characteristics of this scattering are discussed.

引用

页码：2799 / 2811

页数：13

共 39 条

[1]

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[2]

BAULCH DL, 1976, EVALUATED KINETIC DA, V3, P327

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