ABINITIO INVESTIGATION OF THE VIBRONIC STRUCTURE OF THE C2H SPECTRUM .3. CALCULATION OF VIBRONIC ENERGIES AND TRANSITION-PROBABILITIES IN THE X2-SIGMA+, A2-PI-SYSTEM

被引：62

作者：

PERIC, M

PEYERIMHOFF, SD

BUENKER, RJ

机构：

[1] UNIV BONN, INST PHYS & THEORET CHEM, W-5300 BONN 1, GERMANY

[2] BERG UNIV GESAMTHSCH WUPPERTAL, LEHRSTUHL THEORET CHEM, W-5600 WUPPERTAL 1, GERMANY

来源：

MOLECULAR PHYSICS | 1990年 / 71卷 / 04期

关键词：

D O I：

10.1080/00268979000102071

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 purely ab initio study of the vibronic structure of the X2Σ+, A2I1 system of C2H is presented. An approach is developed for a simultaneous treatment of three electronic states coupled via the bending and C-C stretching vibrations. On the basis of the results of the present calculations, it is possible to reliably interpret previous experimental findings. © 1990 Taylor & Francis Group, LLC.

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页码：693 / 719

页数：27

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