Ab initio investigation of the ... πg2 (X3Σg-, 1 1Δg, 1 1Σg+) electronic states of NCN.: Study of the Renner-Teller effect in the 1 1Δg state

被引：10
作者：
Peric, M
Krmar, M
Radic-Peric, J
Hanrath, M
机构：
[1] Univ Belgrade, Fac Phys Chem, YU-11000 Belgrade, Yugoslavia
[2] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 2000年 / 204卷 / 02期
关键词：
D O I：
10.1006/jmsp.2000.8222
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
Large-scale CI calculations are carried out to obtain accurate potential energy surfaces for the ...pi (2)(g) manifold (X(3)Sigma (-)(g), 1 (1)Delta (g), 1(1)Sigma (+)(g)) of electronic states of NCN. Separation of the low-lying singlet states from the triplet ground state is computed in close agreement with the results of a recent photoelectron study by T. R. Taylor, R. T. Bise, K. R. Asmis, and D. M. Neumark [Chem. Phys. Lett. 301, 413-416 (1999)]. Vibronic coupling (Renner-Teller effect) in the 1(1)Delta (g) stare is studied by means of a perturbative and a variational approach. Results of the present ab initio study confirm explicitly the rho (4) dependence postulated for the splitting of bending potential curves in Delta electronic states at small deviations from Linearity. (C) 2000 Academic Press.
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收藏
页码：226 / 234
页数：9
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