DECOMPOSITION OF THE INTERACTION ENERGY BETWEEN METAL-CATIONS AND WATER OR AMMONIA WITH INCLUSION OF COUNTERPOISE CORRECTIONS TO THE INTERACTION ENERGY TERMS

被引：28

作者：

CAMMI, R

HOFMANN, HJ

TOMASI, J

机构：

[1] KARL MARX UNIV, SEKT BIOWISSENSCH, O-7010 LEIPZIG, GERMANY

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

来源：

THEORETICA CHIMICA ACTA | 1989年 / 76卷 / 05期

关键词：

D O I：

10.1007/BF00529931

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：297 / 313

页数：17

共 44 条

[1] THE EFFECT OF FULL AND LIMITED COUNTERPOISE CORRECTIONS WITH DIFFERENT BASIS-SETS ON THE ENERGY AND THE EQUILIBRIUM DISTANCE OF HYDROGEN-BONDED DIMERS [J].

ALAGONA, G ;

GHIO, C ;

CAMMI, R ;

TOMASI, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (02) :207-226

[2] EFFECT OF COUNTERPOISE CORRECTIONS ON THE COMPONENTS OF THE INTERACTION ENERGY IN THE FORMATE, ACETATE, AND PHOSPHATE WATER DIMERS - A STUDY OF BASIS SET EFFECTS [J].

ALAGONA, G ;

GHIO, C ;

TOMASI, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (14) :5401-5410

[3]

ALAGONA G, 1986, J MOL STRUC-THEOCHEM, V28, P39, DOI 10.1016/0166-1280(86)80046-X

[4] THE DECOMPOSITION OF THE SCF INTERACTION ENERGY IN HYDROGEN-BONDED DIMERS CORRECTED FOR BASIS SET SUPERPOSITION ERRORS - AN EXAMINATION OF THE BASIS SET DEPENDENCE [J].

ALAGONA, G ;

GHIO, C ;

CAMMI, R ;

TOMASI, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (02) :227-248

[5]

ALAGONA G, 1988, MOL PHYSICS CHEM BIO, V2, P507

[6] REPRESENTATION OF POLARIZATION TERM IN INTERACTION ENERGY BETWEEN A MOLECULE AND A POINT-LIKE CHARGE [J].

BONACCORSI, R ;

SCROCCO, E ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1976, 43 (01) :63-73

[7] ON A SEMICLASSICAL INTERPRETATION OF INTERMOLECULAR AND INTRAMOLECULAR INTERACTIONS [J].

BONACCORSI, R ;

GHIO, C ;

TOMASI, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 26 (05) :637-686

[8]

BONACCORSI R, 1986, INT J QUANTUM CHEM, V29, P73

[9] 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-&

[10]

BOYS SF, 1966, QUANTUM THEORY ATOMS, P253

← 1 2 3 4 5 →