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
[11]   WATER MOLECULE INTERACTIONS [J].
HANKINS, D ;
MOSKOWITZ, JW ;
STILLINGER, FH .
JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (12) :4544-+
[12]   EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].
HARIHARAN, PC ;
POPLE, JA .
CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+
[13]  
HARIHARAN PVP, UNPUBLISHED RESULTS
[14]   THEORY OF HYDROGEN BOND - ELECTRONIC STRUCTURE AND PROPERTIES OF WATER DIMER [J].
KOLLMAN, PA ;
ALLEN, LC .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (08) :3286-&
[15]   MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .10. SYSTEMATIC STUDY OF GEOMETRIES AND ENERGIES OF AHN MOLECULES AND CATIONS [J].
LATHAN, WA ;
HEHRE, WJ ;
CURTISS, LA ;
POPLE, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (24) :6377-+
[16]  
LATHAN WA, 1974, PROGR PHYS ORG CHEM, V11, P175
[17]   INFRARED ABSORBANCE BY WATER DIMER IN CARBON TETRACHLORIDE SOLUTION [J].
MAGNUSSON, LB .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (24) :4221-+
[18]  
More O'Ferrall R. A., 1971, Journal of the American Chemical Society, V93, P1, DOI 10.1021/ja00730a001
[19]   MOLECULAR ORBITAL STUDIES OF HYDROGEN BONDS - DIMERIC H20 WITH SLATER MINIMAL BASIS SET [J].
MOROKUMA, K ;
WINICK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (03) :1301-&
[20]   MOLECULAR-ORBITAL STUDIES OF HYDROGEN BONDS . AN AB INITIO CALCULATION FOR DIMERIC H2O [J].
MOROKUMA, K ;
PEDERSEN, L .
JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (07) :3275-+