AB-INITIO POTENTIAL-ENERGY SURFACE AND VIBRATIONAL FREQUENCIES OF HCN

被引：15
|
作者：
WONG, AT
BACSKAY, GB
机构：
[1] Department of Physical and Theoretical Chemistry, University of Sydney, NSW
来源：
MOLECULAR PHYSICS | 1993年 / 79卷 / 04期
关键词：
D O I：
10.1080/00268979300101651
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 ab initio quantum chemical study of the potential energy surface of hydrogen cyanide using MP2, ACPF, CCSD and CCSD(T) methods is reported, including an investigation of the importance of higher angular momentum functions. The surface obtained from the CCSD(T) calculation with a [5s, 4p, 3d, 2f; 4s, 3p, 2d] atomic natural orbital basis yields an equilibrium geometry and harmonic frequencies that are in excellent agreement with experiment, and predicts the fundamental band origins to within 10 cm-1 of the observed values. The calculated overtone and combination frequencies are compared with the available experimental data up to 19 000 cm-1.
引用
收藏
页码：819 / 834
页数：16
相关论文
共 50 条
  • [41] An ab initio potential energy surface and vibrational energy levels of HXeO
    Huang, Zhengguo
    CHEMICAL PHYSICS, 2009, 359 (1-3) : 34 - 39
  • [42] An ab initio potential energy surface and vibrational energy levels of HXeI
    Huang, Zhengguo
    Yang, EnCui
    Xie, Daiqian
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 867 (1-3): : 95 - 100
  • [43] An ab initio potential energy surface and vibrational energy levels of HXeBr
    Zheng Guo Huang~(a
    ChineseChemicalLetters, 2008, (05) : 627 - 630
  • [44] An ab initio potential energy surface and vibrational energy levels of HXeBr
    Huang, Zheng Guo
    Yang, En Cui
    Xie, Dai Qian
    CHINESE CHEMICAL LETTERS, 2008, 19 (05) : 627 - 630
  • [45] Ab initio potential energy surface and intermolecular vibrational frequencies of C3-Ar complex
    Zhang, Guiqiu
    Zang, Dianfeng
    Sun, Chuanzhi
    Chen, Dezhan
    MOLECULAR PHYSICS, 2008, 106 (11) : 1451 - 1457
  • [46] AB-INITIO MOLECULAR-ORBITAL STUDY OF THE POTENTIAL-ENERGY SURFACE FOR THE HF...CLF BINARY COMPLEX
    DEALMEIDA, WB
    BARKER, DA
    HINCHLIFFE, A
    JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (08): : 5917 - 5923
  • [47] AB-INITIO INVESTIGATION OF THE STATIONARY-POINTS ON THE POTENTIAL-ENERGY SURFACE FOR THE ETHYLENE-SULFUR DIOXIDE COMPLEX
    DEALMEIDA, WB
    CHEMICAL PHYSICS LETTERS, 1994, 231 (2-3) : 283 - 288
  • [48] AB-INITIO POTENTIAL-ENERGY SURFACE FOR REACTION N+ +H2-]NH+ +H
    GITTINS, MA
    HIRST, DM
    CHEMICAL PHYSICS LETTERS, 1975, 35 (04) : 534 - 536
  • [49] AN AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE OF THE NH2+NO2 REACTION
    MEBEL, AM
    HSU, CC
    LIN, MC
    MOROKUMA, K
    JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (13): : 5640 - 5649
  • [50] AB-INITIO POTENTIAL-ENERGY SURFACES FOR REACTIONS OF ATOMIC CARBON WITH MOLECULAR-HYDROGEN
    BLINT, RJ
    NEWTON, MD
    CHEMICAL PHYSICS LETTERS, 1975, 32 (01) : 178 - 183
12345