Ab initio potential energy surface and vibrational frequencies of A (1A") HCF

被引：40
|
作者：
Schmidt, TW [1 ]
Bacskay, GB [1 ]
Kable, SH [1 ]
机构：
[1] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 1-2期
关键词：
D O I：
10.1016/S0009-2614(98)00657-5
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：
An extensive ab initio MRCI study of the (A) over tilde((1)A ") surface of HCF is reported that includes characterization of the equilibrium geometry and the barriers to dissociation and linearity. An analytic potential energy surface in the equilibrium region was fitted to the computed energies that allowed the variational calculation of the vibrational fundamentals, overtones and combination bands to similar to 6800 cm(-1). The computed bend progression is in good agreement with the experimentally observed progression. The spectroscopic constants of HCF in the ground (X) over tilde((1)A') and lowest excited (a) over bar((3)A ") states were also computed using MRCI and coupled cluster techniques. (C) 1998 Published by Elsevier Science B.V. All rights reserved.
引用
收藏
页码：80 / 86
页数：7
相关论文
共 50 条
  • [11] Vibrational states of LiCN calculated from an ab initio potential energy surface
    1600, (232): : 5 - 6
  • [12] Ab initio potential energy surface and vibrational energies of Li-3(-)
    Wang, F
    McCourt, FRW
    vonNagyFelsobuki, EI
    CHEMICAL PHYSICS LETTERS, 1997, 269 (1-2) : 138 - 144
  • [13] Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction
    Ding, Xiaokang
    Xiang, Ziliang
    Li, Qingling
    Zhu, Yongfa
    CHEMICAL PHYSICS, 2024, 580
  • [14] Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface
    A. V. Nikitin
    Optics and Spectroscopy, 2009, 106 : 176 - 182
  • [15] Modeling of vibrational energy levels of methane from the Ab initio constructed potential energy surface
    Nikitin, A. V.
    OPTICS AND SPECTROSCOPY, 2009, 106 (02) : 176 - 182
  • [16] Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions
    Ohno, Koichi
    Maeda, Satoshi
    CHEMICAL PHYSICS LETTERS, 2011, 503 (4-6) : 322 - 326
  • [17] A new ab initio potential energy surface for the NeCO complex with the vibrational coordinate dependence
    Wang, Zhongquan
    Feng, Eryin
    Yu, Haijun
    Zhang, Chunzao
    Du, Jianming
    JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (02):
  • [18] Vibrational predissociation of NeBr2 (X, v=1) using an ab initio potential energy surface
    Prosmiti, R
    Cunha, C
    Buchachenko, AA
    Delgado-Barrio, G
    Villarreal, P
    JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (22): : 10019 - 10025
  • [19] Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde
    Guo, Tian
    Xu, Jiangang
    Li, Linna
    Cao, Zhanli
    Zhang, Yunguang
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 2023, 97 (09) : 1953 - 1963
  • [20] Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde
    Tian Guo
    Jiangang Xu
    Linna Li
    Zhanli Cao
    Yunguang Zhang
    Russian Journal of Physical Chemistry A, 2023, 97 (9) : 1953 - 1963
12345