On the R2PI spectrum of AgNH3:: a theoretical study of the quasidegeneracy of the first excited states

被引：13

作者：

Archirel, P ^{[1
]}

Dubois, V ^{[1
]}

Maître, P ^{[1
]}

机构：

[1] Univ Paris Sud, Chim Phys Lab, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 323卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00399-7

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 electronic ground state and the three first excited states of AgNH3 have been investigated theoretically. At the ab initio CASPT2 level, there isa quasi-degeneracy of the C-3v minima of the (2)A(1) and E-2 excited states (D-e = 1.38 and 1.40 eV, respectively). While the E-2 state displays a clear Ag(5p(pi)) + NH3 character, the nature of the (2)A(1) is more subtle, with both charge transfer and Rydberg characters. Semi-empirical introduction of the spin-orbit coupling enables the interpretation of a few features of the intricated R2PI spectrum. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：7 / 13

页数：7

共 23 条

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