CORRELATION ENERGIES IN THE INTERACTION ENERGY OF MOLECULES - THE WATER DIMER

被引：17

作者：

KAPUY, E ^{[1
]}

KOZMUTZA, C ^{[1
]}

机构：

[1] ATTILA JOZSEF UNIV,DEPT THEORET PHYS,H-6701 SZEGED,HUNGARY

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 226卷 / 5-6期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/0009-2614(94)00774-8

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：

The interaction energy of two H2O molecules was computed via the 'localized' supermolecule method. The essence of the approach applied lies in using a specific localization of the canonical orbitals of the dimer molecule both in the occupied and in the virtual spaces, respectively. This localization scheme, combined with our method elaborated and named the localized many-body perturbation theory, LMBPT, makes it possible to investigate the correlation energy contributions to the interaction energy at several levels of the MBPT in a straightforward manner.

引用

页码：484 / 490

页数：7

共 19 条

[1] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[2] APPLICATION OF SYSTEMATIC SEQUENCES OF WAVE-FUNCTIONS TO THE WATER DIMER [J].

FELLER, D .

JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (08) :6104-6114

[3] 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

[4] APPLICATION OF THE MANY-BODY PERTURBATION-THEORY BY USING LOCALIZED ORBITALS [J].

KAPUY, E ;

CSEPES, Z ;

KOZMUTZA, C .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (03) :981-990

[5] CALCULATION OF THE DISPERSION INTERACTION ENERGY BY USING LOCALIZED MOLECULAR-ORBITALS [J].

KAPUY, E ;

KOZMUTZA, C .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (08) :5565-5573

[6] LOCALIZED ORBITALS FOR THE DESCRIPTION OF MOLECULAR INTERACTION [J].

KOZMUTZA, C ;

KAPUY, E .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 38 (05) :665-673

[7] CALCULATION OF THE INTERACTION ENERGY IN A LOCALIZED REPRESENTATION FOR A TRIMER (NE3) SYSTEM [J].

KOZMUTZA, C ;

KAPUY, E ;

EVLETH, EM .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (10) :1136-1141

[8]

KOZMUTZA C, IN PRESS MOL PHYS

[9]

KOZMUTZA C, 1981, J COMPUT CHEM, V12, P953

[10] 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

← 1 2 →