COMBINED BOND-POLARIZATION BASIS-SETS FOR ACCURATE DETERMINATION OF DISSOCIATION-ENERGIES .3. BASIS SET SUPERPOSITION ERROR IN POLYATOMIC SYSTEMS

被引：26

作者：

MARTIN, JML ^{[1
]}

FRANCOIS, JP ^{[1
]}

GIJBELS, R ^{[1
]}

机构：

[1] UNIV INSTELLING ANTWERP, DEPT CHEM, B-2610 WILRIJK, BELGIUM

来源：

THEORETICA CHIMICA ACTA | 1989年 / 76卷 / 03期

关键词：

D O I：

10.1007/BF00527473

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：

引用

页码：195 / 209

页数：15

共 34 条

[1] THE EFFECT OF BOND FUNCTIONS ON DISSOCIATION-ENERGIES [J].

BAUSCHLICHER, CW .

CHEMICAL PHYSICS LETTERS, 1985, 122 (06) :572-576

[2]

BAUSCHLICHER CW, 1980, ICASE809 NASA LANGL

[3]

BINKLEY JS, 1987, GAUSSIAN 86 RELEASE

[4]

BOYS SF, 1970, MOL PHYS, V19, P533

[5]

DEFREES DJ, 1979, J AM CHEM SOC, V101, P4085, DOI 10.1021/ja00509a013

[6]

DEFREES DJ, 1980, J AM CHEM SOC, V102, P2513, DOI 10.1021/ja00527a602

[7] EFFECT OF ELECTRON CORRELATION ON THEORETICAL EQUILIBRIUM GEOMETRIES .2. COMPARISON OF THIRD-ORDER PERTURBATION AND CONFIGURATION-INTERACTION RESULTS WITH EXPERIMENT [J].

DEFREES, DJ ;

RAGHAVACHARI, K ;

SCHLEGEL, HB ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (21) :5576-5580

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[9] 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

[10] INTERMOLECULAR INTERACTIONS BETWEEN MEDIUM-SIZED SYSTEMS - NONEMPIRICAL AND EMPIRICAL CALCULATIONS OF INTERACTION ENERGIES - SUCCESSES AND FAILURES [J].

HOBZA, P ;

ZAHRADNIK, R .

CHEMICAL REVIEWS, 1988, 88 (06) :871-897

← 1 2 3 4 →