Ionization spectrum of CO2 studied by the SAC-CI general-R method

被引：21

作者：

Ehara, M

Nakatsuji, H ^{[1
]}

机构：

[1] Kyoto Univ, Grad Sch Engn, Dept Synthet Chem & Biol Chem, Kyoto 6068501, Japan

[2] Inst Fundamental Chem, Sakyo Ku, Kyoto 606, Japan

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1999年 / 55卷 / 03期

关键词：

ionization spectrum; outer and inner-valence regions; SAC-CI general-R method;

D O I：

10.1016/S1386-1425(98)00257-1

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The SAC-CI (symmetry-adapted-cluster configuration-interaction) general-R method was used to assign the satellite peaks of the ionization spectrum of CO2. Outer-valence satellite peaks were assigned to the (IIu)-I-2 and (IIg)-I-2 states and inner-valence satellite peaks were assigned to the (2)Sigma(u)(+) and (2)Sigma(g)(+) states. The SAC-CI general-R method reproduces well the experimental spectrum in both the outer and inner-valence regions. On the other hand, while the SAC-CI SD-R method calculates the main peaks quite well, the shake-up states are by about 3 eV higher than those of the general-R method. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：487 / 493

页数：7

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