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

页码：819 / 834

页数：16

共 50 条

[41] An ab initio potential energy surface and vibrational energy levels of HXeO
Huang, Zhengguo
[J]. CHEMICAL PHYSICS, 2009, 359 (1-3) : 34 - 39
[42] An ab initio potential energy surface and vibrational energy levels of HXeBr
Zheng Guo Huang~(a
[J]. Chinese Chemical Letters, 2008, (05) : 627 - 630
[43] An ab initio potential energy surface and vibrational energy levels of HXeI
Huang, Zhengguo
Yang, EnCui
Xie, Daiqian
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 867 (1-3): : 95 - 100
[44] An ab initio potential energy surface and vibrational energy levels of HXeBr
Huang, Zheng Guo
Yang, En Cui
Xie, Dai Qian
[J]. 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
[J]. 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
[J]. 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
[J]. 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
[J]. 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
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (13): : 5640 - 5649
[50] AN AB-INITIO STUDY ON THE EQUILIBRIUM STRUCTURE AND TORSIONAL POTENTIAL-ENERGY FUNCTION OF DINITROGEN TETROXIDE
KOPUT, J
[J]. CHEMICAL PHYSICS LETTERS, 1995, 240 (5-6) : 553 - 559

← 1 2 3 4 5 →