Theoretical determination of the spin-rovibronic spectrum of the (A)over-tilde2Π←(X)over-tilde2Σ+ electronic transition of MgNC

被引：9
|
作者：
Taketsugu, T
Ishii, K
Carter, S
机构：
[1] Ochanomizu Univ, Dept Chem, Bunkyo Ku, Tokyo 1128610, Japan
[2] Univ Reading, Dept Chem, Reading RG6 2AD, Berks, England
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 380卷 / 1-2期
关键词：
D O I：
10.1016/j.cplett.2003.09.014
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 spin-rovibronic spectrum of the (A) over tilde (2)Pi <-- (X) over tilde (2) Sigma(+) electronic transition of MgNC has been determined variationally by RVIB3 [Mol. Phys. 98 (2000) 1697], based on the three-dimensional near-equilibrium potential energy surfaces of the 1(2)A ', 2(2)A' and 1(2) A" states together with the transition moment functions between these electronic states. The theoretically determined spectrum is shown to be in very good agreement with the corresponding gas-phase high-resolution experimental spectrum. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码：213 / 222
页数：10
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