A NEW FORM FOR INTERMOLECULAR POTENTIAL-ENERGY FUNCTIONS

被引：32

作者：

HONDA, K

KITAURA, K

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1987年 / 140卷 / 01期

关键词：

D O I：

10.1016/0009-2614(87)80416-5

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：53 / 56

页数：4

共 24 条

[1] VIBRATION-ROTATION BANDS OF AMMONIA .2. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA [J].

BENEDICT, WS ;

PLYLER, EK .

CANADIAN JOURNAL OF PHYSICS, 1957, 35 (10) :1235-1241

[2] AN IMPROVED INTERMOLECULAR POTENTIAL FUNCTION FOR SIMULATIONS OF LIQUID-HYDROGEN FLUORIDE [J].

COURNOYER, ME ;

JORGENSEN, WL .

MOLECULAR PHYSICS, 1984, 51 (01) :119-132

[3] NON-EMPIRICAL STUDY OF HYDROGEN BOND BETWEEN PEPTIDE UNITS [J].

DREYFUS, M ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1970, 19 (01) :20-+

[4] CANONICAL CONFIGURATIONAL INTERACTION PROCEDURE [J].

FOSTER, JM ;

BOYS, SF .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :300-302

[5] ROTATION-VIBRATION SPECTRA OF DEUTERATED WATER VAPOR [J].

GAILAR, N ;

PLYLER, EK .

JOURNAL OF CHEMICAL PHYSICS, 1956, 24 (06) :1139-1165

[6] INTERMOLECULAR INTERACTIONS - ELABORATION ON AN ADDITIVE PROCEDURE INCLUDING AN EXPLICIT CHARGE-TRANSFER CONTRIBUTION [J].

GRESH, N ;

CLAVERIE, P ;

PULLMAN, A .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (01) :101-118

[7] THEORETICAL-STUDIES OF MOLECULAR-CONFORMATION - DERIVATION OF AN ADDITIVE PROCEDURE FOR THE COMPUTATION OF INTRAMOLECULAR INTERACTION ENERGIES - COMPARISON WITH ABINITIO SCF COMPUTATIONS [J].

GRESH, N ;

CLAVERIE, P ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1984, 66 (01) :1-20

[8] Intermolecular Interactions: Reproduction of the Results of Ab initio Supermolecule Computations by an Additive Procedure [J].

Gresh, N. ;

Claverie, P. ;

Pullman, A. .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1979, 16 :243-253

[9] COMPUTATIONS OF INTERMOLECULAR INTERACTIONS - EXPANSION OF A CHARGE-TRANSFER ENERGY CONTRIBUTION IN THE FRAMEWORK OF AN ADDITIVE PROCEDURE - APPLICATIONS TO HYDROGEN-BONDED SYSTEMS [J].

GRESH, N ;

CLAVERIE, P ;

PULLMAN, A .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1982, 22 (01) :199-215

[10]

Herzberg G., 1950, SPECTRA DIATOMIC MOL

← 1 2 3 →