Theoretical study of the low-lying electronic states of XeO and XeS

被引：28

作者：

Yamanishi, M ^{[1
]}

Hirao, K

Yamashita, K

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 1138656, Japan

[2] Univ Tokyo, Grad Sch Engn, Dept Chem Syst Engn, Tokyo 1138656, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 04期

关键词：

D O I：

10.1063/1.475523

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：

The low-lying electronic states and potential energy curves of XeO and XeS arising from the valence dissociation limits of Xe(S-1) + O(P-3, D-1, and S-1) and Xe(S-1) + S(P-3, D-1, and S-1) and the ion-pair states that correlate with the manifold of Xe+(P-2) + O-(P-2) and Xe+(P-2) + S-(P-2) atomic ion states, respectively, are computed using the complete active space self-consistent field (SCF) followed by multireference single and double configuration interaction methods. The theoretical emission spectra attributed to the ion-pair states of XeO and XeS are reproduced by wave packet propagations and successfully compared to the experimental spectral profile. (C) 1998 American Institute of Physics.

引用

页码：1514 / 1521

页数：8