COUNTERPOISE CORRECTIONS TO THE EVALUATION OF THE BIMOLECULAR INTERACTION ENERGY COMPONENTS - ON THE DECOUPLING OF THE EMIX TERM

被引：36

作者：

CAMMI, R ^{[1
]}

TOMASI, J ^{[1
]}

机构：

[1] UNIV PISA,DIPARTIMENTO CHIM & CHIM IND,I-56100 PISA,ITALY

来源：

THEORETICA CHIMICA ACTA | 1986年 / 69卷 / 01期

关键词：

D O I：

10.1007/BF00526288

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：11 / 22

页数：12

共 21 条

[1]

ARMSTRONG OR, 1969, J CHEM SOC A, P1044

[2] ABINITIO CALCULATION OF POTENTIAL-ENERGY SURFACE AND GEOMETRIC STRUCTURE OF LIBH4 NON-RIGID COMPLEX MOLECULE [J].

BOLDYREV, AI ;

CHARKIN, OP ;

RAMBIDI, NG ;

AVDEEV, VI .

CHEMICAL PHYSICS LETTERS, 1976, 44 (01) :20-24

[3] PROPERTIES OF THE METAL-COMPLEX HYDRIDES - ABINITIO CALCULATION OF GEOMETRIC STRUCTURE, ELECTRONIC CHARGE-DISTRIBUTION AND BINDING-ENERGY OF LIBH4, NABH4, LIALH4, AND NAALH4 [J].

BONACCORSI, R ;

SCROCCO, E ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1979, 52 (02) :113-127

[4] ON THE USE OF A MO POLARIZED BASIS FOR THE ANALYSIS OF THE INTERACTION ENERGY IN MOLECULAR-INTERACTIONS - APPLICATION TO AMINE COMPLEXES [J].

BONACCORSI, R ;

PALLA, P ;

CIMIRAGLIA, R ;

TOMASI, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 24 (03) :307-316

[5] 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-&

[6] COMPARATIVE THEORETICAL-STUDY OF THE DISSOCIATION PROCESS OF THE ISOELECTRONIC MOLECULES BH3CO, CH2CO, HNCO, CO2 AND BH3N2, CH2N2, HN3, N2O [J].

BREULET, J ;

LIEVIN, J .

THEORETICA CHIMICA ACTA, 1982, 61 (01) :59-72

[7]

CAMMI R, UNPUB THEOR CHIM ACT

[8]

CHARKIN OP, 1980, ADV SCI TECH INORG C, V8

[9] NON-EMPIRICAL LCAO MO SCF INVESTIGATION OF CORE IONIZATION PHENOMENA IN THE SERIES XCO (X = CH3+, CF3+, BH3, BF3) [J].

CLARK, DT ;

CROMARTY, BJ ;

SGAMELLOTTI, A .

CHEMICAL PHYSICS, 1980, 46 (1-2) :43-52

[10] BORINE CARBONYL - BONDING AND PROPERTIES IN SINGLE-DETERMINANT APPROXIMATION [J].

ERMLER, WC ;

GLASSER, FD ;

KERN, CW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (13) :3799-3807

← 1 2 3 →