A theoretical study of the Renner-Teller effect in the (X)over-tilde2Πg state of C3-

被引：3
|
作者：
Léonard, C
Panten, D
Lakin, NM
Chambaud, G
Rosmus, P
机构：
[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
[2] Univ Marne Vallee, Theoret Chem Grp, F-77454 Champs Sur Marne, France
[3] Univ Basel, Inst Phys Chem, CH-4056 Basel, Switzerland
来源：
CHEMICAL PHYSICS LETTERS | 2001年 / 335卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(01)00014-8
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：
Three-dimensional potential energy functions for the A" and A' components of the (X) over tilde (2)Pi (g) state of C-3(-) have been generated ab initio using the internally contracted multi-reference configuration interaction method. The spin-orbit constant in this state has been calculated from a complete-active-space-self-consistent-field wavefunction. These data were used to solve the linear/linear Renner-Teller problem variationally for J = 1/2, 3/2 and 5/2. Rovibronic levels for K = 0, 1 and 2 were determined for energies up to about 3800 cm(-1). The very large splitting between A" and A' was found to give rise to a strong mixing for the rovibronic Pi and Delta bending states. The results are compared with those obtained experimentally and for similar molecular systems. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：97 / 104
页数：8
相关论文
共 50 条
  • [41] The rovibronic energies of the SiNSi radical in its (X)over-tilde2Πg electronic state
    Bunker, P. R.
    Guerout, R.
    Jakubek, Z. J.
    Jensen, Per
    Yurchenko, S. N.
    JOURNAL OF MOLECULAR STRUCTURE, 2006, 795 (1-3) : 9 - 13
  • [42] Ab initio study of the photodissociation of HCO in the first absorption band: Three-dimensional wave packet calculations including the (X)over-tilde(2)A'-(A)over-tilde(2)A'' Renner-Teller coupling
    Loettgers, A
    Untch, A
    Keller, HM
    Schinke, R
    Werner, HJ
    Bauer, C
    Rosmus, P
    JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (08): : 3186 - 3204
  • [43] The Renner-Teller effect in HCCCl+((X)over-tilde2II) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations
    Sun, Wei
    Dai, Zuyang
    Wang, Jia
    Mo, Yuxiang
    JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (19):
  • [44] A theoretical study of SiCN and SiNC in the (X)over-tilde2Π electronic state based on global potential energy surfaces
    Tokue, Ikuo
    Nanbu, Shinkoh
    CHEMICAL PHYSICS LETTERS, 2011, 514 (4-6) : 239 - 243
  • [45] Renner-Teller induced predissociation of HNO((A)over-tilde 1A"):: Rotational-state dependent linewidths of quasibound states
    Weiss, J
    Schinke, R
    JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (07): : 3173 - 3183
  • [46] Study on the photodissociation spectra of CS2+ via (B)over-tilde2Σu+ and (C)over-tilde2Σg+ electronic states
    Zhuang, Xiujuan
    Zhang, Limin
    Wang, Jinting
    Ma, Yuchao
    Yu, Shuqin
    Liu, Shilin
    Ma, Xinxiao
    JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (19): : 6256 - 6260
  • [47] The (A)over-tilde2Π3/2-(X)over-tilde2Π3/2 electronic transition of HC4S isotopologues
    Mazzotti, Fabio J.
    Chauhan, Richa
    Jamshidi, Zahra
    Tulej, Marek
    Radi, Peter P.
    Maier, John P.
    MOLECULAR PHYSICS, 2008, 106 (24) : 2709 - 2715
  • [48] Ab initio investigation of the Renner-Teller effect in the A3Πu electronic state of NCN
    Peric, M
    Krmar, M
    Radic-Peric, J
    Stevanovic, L
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2001, 208 (02) : 271 - 280
  • [49] Laser spectroscopy of the (A)over-tilde2Σ+-(X)over-tilde2Πi band system of I-SiC3H
    Umeki, Hiroya
    Nakajima, Masakazu
    Endo, Yasuki
    JOURNAL OF CHEMICAL PHYSICS, 2015, 143 (17):
  • [50] Non-Born-Oppenheimer State-to-State Dynamics of the N(2D) + H2 → NH((X)over-tilde3Σ-) + H Reaction: Influence of the Renner-Teller Coupling
    Lin, Shi Ying
    Guo, Hua
    Jiang, Bin
    Zhou, Shulan
    Xie, Daiqian
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (36): : 9655 - 9661
12345