THEORETICAL-STUDY OF CF3 - ABSORPTION AND EMISSION-SPECTRA

被引：23

作者：

LARRIEU, C

CHAILLET, M

DARGELOS, A

机构：

[1] Laboratoire de Chimie Structurale, U.R.A. 474, Université de Pau et des Pays de l'Adour, 64000 Pau, I.F.R. Rue Jules Ferry

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 05期

关键词：

D O I：

10.1063/1.461877

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：

Ab Initio CI calculations for the fundamental and excited electronic states of CF3 are reported. The two first vertical ionization potentials are calculated at 11.55 and 15.85 eV. The uv spectrum is analyzed and the nature of Rydberg transitions is discussed. In order to discuss the vibrational structure observed from the cross section photoionization of CF3, as well as from the electronic absorption and emission spectrum, the Franck-Condon terms were calculated. The emission spectrum of CF3 is discussed and the particular role of one valence excited state is underlined in the uv region.

引用

页码：3732 / 3738

页数：7

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