AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMER

被引:162
作者
CURTISS, LA [1 ]
POPLE, JA [1 ]
机构
[1] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA
关键词
D O I
10.1016/0022-2852(75)90245-3
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
引用
收藏
页码:1 / 14
页数:14
相关论文
共 26 条
[1]   MOLECULAR-ORBITAL CALCULATION OF SOME VIBRATIONAL PROPERTIES OF COMPLEX BETWEEN HCN AND HF [J].
CURTISS, LA ;
POPLE, JA .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1973, 48 (03) :413-426
[2]  
Decius J. C., 1955, MOLECULAR VIBRATIONS
[3]   THEORY OF MOLECULAR INTERACTIONS .1. MOLECULAR ORBITAL STUDIES OF WATER POLYMERS USING A MINIMAL SLATER-TYPE BASIS [J].
DELBENE, J ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (09) :4858-+
[4]   SCF-MO-LCGO STUDIES ON HYDROGEN BONDING - WATER DIMER [J].
DIERCKSEN, GH .
THEORETICA CHIMICA ACTA, 1971, 21 (04) :335-+
[5]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[6]   MICROWAVE-SPECTRUM AND STRUCTURE OF HYDROGEN-BONDED WATER DIMER [J].
DYKE, TR ;
MUENTER, JS .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2929-2930
[7]  
Eisenberg D., 1969, STRUCTURE PROPERTIES
[8]   ROTATION-VIBRATION SPECTRA OF DEUTERATED WATER VAPOR [J].
GAILAR, N ;
PLYLER, EK .
JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (06) :1139-1165
[9]   SUBMILLIMETRE WAVE ABSORPTION ANOMALIES IN LOWER ATMOSPHERE AND EXISTENCE OF WATER DIMERS [J].
GEBBIE, HA ;
BOHLANDE.RA ;
PARDOE, GWF .
NATURE, 1971, 230 (5295) :521-&
[10]   ON THE INFRARED ABSORPTION OF WATER AND HEAVY WATER IN CONDENSED STATES [J].
GIGUERE, PA ;
HARVEY, KB .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1956, 34 (06) :798-808