BASIS-SETS FOR MOLECULAR-INTERACTIONS .2. APPLICATION TO H3N-HF, H3N-HOH, H2O-HF, (NH3)2, AND H3CH-OH2

被引：71

作者：

LATAJKA, Z

SCHEINER, S

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1987年 / 8卷 / 05期

关键词：

D O I：

10.1002/jcc.540080513

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：674 / 682

页数：9

共 15 条

[1] COUNTERPOISE CORRECTIONS TO THE COMPONENTS OF BIMOLECULAR ENERGY INTERACTIONS - AN EXAMINATION OF 3 METHODS OF DECOMPOSITION [J].

BONACCORSI, R ;

CAMMI, R ;

TOMASI, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (03) :373-378

[2] COUNTERPOISE CORRECTIONS TO THE INTERACTION ENERGY COMPONENTS IN BIMOLECULAR COMPLEXES [J].

CAMMI, R ;

BONACCORSI, R ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1985, 68 (04) :271-283

[3] MICROWAVE AND INFRARED CHARACTERIZATION OF SEVERAL WEAKLY BOUND NH-3 COMPLEXES [J].

FRASER, GT ;

NELSON, DD ;

CHARO, A ;

KLEMPERER, W .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (06) :2535-2546

[4] MOLECULAR-ORBITAL STUDY OF THE DIMERS (AHN)2 FORMED FROM NH3, OH2, FH, PH3, SH2, AND CIH [J].

FRISCH, MJ ;

POPLE, JA ;

DELBENE, JE .

JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (17) :3664-3669

[5] EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2 [J].

FRISCH, MJ ;

DELBENE, JE ;

BINKLEY, JS ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (04) :2279-2289

[6] ROTATIONAL SPECTRA AND STRUCTURE OF THE AMMONIA WATER COMPLEX [J].

HERBINE, P ;

DYKE, TR .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (08) :3768-3774

[7]

Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV

[8] MATRIX INFRARED-SPECTRUM OF THE H3N--HF HYDROGEN-BONDED COMPLEX [J].

JOHNSON, GL ;

ANDREWS, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (11) :3043-3047

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].

KRISHNAN, R ;

BINKLEY, JS ;

SEEGER, R ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654

[10] THE POTENTIAL-ENERGY SURFACE OF (NH3)2 [J].

LATAJKA, Z ;

SCHEINER, S .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (01) :341-347

← 1 2 →