VIBRONIC SPECTRUM OF THE CS-2(+) ION IN THE X 2-PI-G STATE

被引：22

作者：

BROMMER, M

ROSMUS, P

机构：

[1] Fachbereich Chemie der Universität

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 206卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)80180-W

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：

Based on ab initio electronic structure calculations, the three-dimensional potential energy functions for the X2PI(g) Renner-Teller system of CS2+ have been generated and used in variational beyond Born-Oppenheimer calculations of the rovibronic energy levels. All vibronic levels (J=P) for energies up to 2500 cm-1 are given for K=0-3. Available experimental data agree to within 10 cm-1 with the theoretical results. From the compositions of the rovibronic wavefunctions new assignments are made for levels within the Fermi polyads 2nu1 + nu2 = 2, 4, and 6. The positions of many so far unknown energy levels are predicted.

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页码：540 / 546

页数：7

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