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
相关论文
共 50 条
  • [1] An ab initio study of the (A)over-tilde2Π state and the (A)over-tilde2Π ← (X)over-tilde2Σ+ electronic transition of MgNC
    Odaka, TE
    Hirano, T
    Jensen, P
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2002, 211 (01) : 147 - 161
  • [2] The Mg-NC stretching vibronic bands of the MgNC (A)over-tilde2Π-(X)over-tilde2Σ+ transition
    Fukushima, M
    Ishiwata, T
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2005, 233 (02) : 210 - 218
  • [3] The visible laser excitation spectrum of YbOH:: The (A)over-tilde2Π-(X)over-tilde2Σ+ transition
    Melville, TC
    Coxon, JA
    JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (15): : 6974 - 6978
  • [4] A theoretical study of MgNC and MgCN in the (X)over-tilde2Σ+ electronic state
    Hirano, T
    Ishii, K
    Odaka, TE
    Jensen, P
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2002, 215 (01) : 42 - 57
  • [5] Sub-Doppler spectroscopy of the (A)over-tilde2Σ+-(X)over-tilde2Π and (B)over-tilde2Π-(X)over-tilde2Π transitions of NCO
    Elliott, Nicola L.
    Fitzpatrick, James A. J.
    Western, Colin M.
    JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (16):
  • [6] Laser spectroscopy of the (A)over-tilde2Π-(X)over-tilde2Σ+ 000 and (C)over-tilde2Π-(A)over-tilde2Π 000 transitions of SrOD
    Yu, Shanshan
    Wang, Jin-Guo
    Sheridan, Phillip M.
    Dick, Michael J.
    Bernath, Peter F.
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2006, 240 (01) : 26 - 31
  • [7] Laser spectroscopy of the (A)over-tilde2II-(X)over-tilde2Σ+ and (B)over-tilde2Σ+-(X)over-tilde2Σ+ transitions of CaCCD
    Faridian, A.
    Tokaryk, D. W.
    Adam, A. G.
    JOURNAL OF MOLECULAR SPECTROSCOPY, 2010, 264 (02) : 125 - 128
  • [8] CCSD(T) determination of the vibrational structure in the (A)over-tilde2Σ+←(X)over-tilde2Π spectrum of CCO-
    Bégué, D
    Carbonnière, P
    Pouchan, C
    JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (50): : 11379 - 11382
  • [9] Preliminary report of the observation of the (A)over-tilde2Σ+←(X)over-tilde2Π transition in N2•NO
    Mack, P
    Dyke, JM
    Smith, DM
    Wright, TG
    CHEMICAL PHYSICS LETTERS, 1998, 284 (5-6) : 423 - 428
  • [10] A fluorescence polarisation study of the CS2+ (A)over-tilde2Πu→(X)over-tilde2Πg and the (B)over-tilde2Σ+u→(X)over-tilde2Πg transitions
    Shaw, DA
    Holland, DMP
    Rennie, EE
    Shpinkova, LG
    CHEMICAL PHYSICS, 2003, 293 (02) : 239 - 251
12345