THEORETICAL-STUDY OF VALENCE ISOMERIZATION IN THE HOCL2 SYSTEM

被引：2

作者：

TURNER, AG

OLEKSIK, J

机构：

[1] Department of Chemistry, University of Detroit, Detroit

来源：

INORGANICA CHIMICA ACTA | 1991年 / 180卷 / 01期

关键词：

D O I：

10.1016/S0020-1693(00)83059-5

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Hartree-Fock level and post Hartree-Fock level molecular orbital calculations are reported for the HOOCl and HOClO molecules. The calculations indicate that the HOOCl isomer is more stable than the HOClO form. Geometries have been determined at the HF/6-311G(d,p) level, together with vibrational frequencies, rotational constants and electrical moments. A discussion of the chemical bonding within the molecules is presented.

引用

页码：15 / 17

页数：3

共 50 条

[41] THEORETICAL-STUDY OF THE VALENCE PHOTOELECTRON-SPECTRUM OF UF6
ONOE, J
NAKAMATSU, H
SEKINE, R
MYKOYAMA, T
ADACHI, H
TAKEUCHI, K
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1994, 70 (02) : 89 - 93
[42] THEORETICAL-STUDY OF OPTICAL-PROPERTIES OF MIXED-VALENCE SMS
KAPLAN, TA
MAHANTI, SD
BARMA, M
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1977, 22 (03): : 292 - 292
[43] AN EXPERIMENTAL AND THEORETICAL-STUDY OF THE VALENCE SHELL PHOTOELECTRON-SPECTRUM OF ALLENE
BALTZER, P
WANNBERG, B
LUNDQVIST, M
KARLSSON, L
HOLLAND, DMP
MACDONALD, MA
VONNIESSEN, W
CHEMICAL PHYSICS, 1995, 196 (03) : 551 - 567
[44] THEORETICAL-STUDY OF LITHIUM GRAPHITE .2. SPATIAL-DISTRIBUTION OF VALENCE-ELECTRONS
HOLZWARTH, NAW
GIRIFALCO, LA
RABII, S
PHYSICAL REVIEW B, 1978, 18 (10): : 5206 - 5216
[45] ELECTRONIC-STRUCTURE OF POLYSTYRENE - A VALENCE EFFECTIVE HAMILTONIAN THEORETICAL-STUDY
BREDAS, JL
STREET, GB
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (07): : 3284 - 3288
[46] THEORETICAL-STUDY OF ISOMERIZATION BY A 1,2-HYDROGEN SHIFT IN HAB MOLECULES AND HAB+ IONS WITH 10 VALENCE-ELECTRONS
MUSAEV, DG
YAKOBSON, VV
CHARKIN, OP
JOURNAL OF STRUCTURAL CHEMISTRY, 1991, 32 (02) : 161 - 168
[47] A THEORETICAL-STUDY OF ISOMERIZATION OF AND CHLORIDE MIGRATION IN REPRESENTATIVE 1-CHLORO-2-METHYL-1-PROPENYLMETALS
NELSON, DJ
MATTHEWS, MKG
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1994, 469 (01) : 1 - 9
[48] A THEORETICAL-STUDY OF THE VIBRATIONAL PREDISSOCIATION OF (NO)2
TACHIBANA, A
SUZUKI, T
YAMATO, M
YAMABE, T
CHEMICAL PHYSICS, 1990, 146 (1-2) : 245 - 256
[49] A THEORETICAL-STUDY OF THE DISSOCIATION OF NO2
KLIPPENSTEIN, SJ
RADIVOYEVITCH, T
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (05): : 3644 - 3653
[50] THEORETICAL-STUDY OF SIO2-
COOPER, DL
WILSON, S
MOLECULAR PHYSICS, 1981, 44 (04) : 799 - 802

← 1 2 3 4 5 →