ABINITIO SCF CALCULATIONS ON ELECTROSTATICALLY SOLVATED MOLECULES USING A DEFORMABLE 3 AXES ELLIPSOIDAL CAVITY

被引：186

作者：

RINALDI, D ^{[1
]}

RUIZLOPEZ, MF ^{[1
]}

RIVAIL, JL ^{[1
]}

机构：

[1] UNIV NANCY 1,CHIM THEOR LAB,CNRS,ERA 22,F-54500 VANDOEUVRE NANCY,FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1983年 / 78卷 / 02期

关键词：

D O I：

10.1063/1.444783

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：834 / 838

页数：5

共 27 条

[1] ENERGIES OF SOLUTE MOLECULES FROM AN ATOM CHARGE-DIPOLE INTERACTION-MODEL WITH A SURROUNDING DIELECTRIC - APPLICATION TO GIBBS ENERGIES OF PROTON-TRANSFER BETWEEN CARBOXYLIC-ACIDS IN WATER [J].

FELDER, CE ;

APPLEQUIST, J .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (05) :2390-2398

[2] GENERALIZED THEORY OF THE REACTION FIELD DUE TO A CHARGE OR DIPOLE IN A PROLATE OR OBLATE ELLIPSOIDAL CAVITY SURROUNDED BY A DIELECTRIC [J].

FELDER, CE .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (09) :4679-4682

[3] GEOMETRY OF SOME AMIDES OBTAINED FROM ABINITIO CALCULATIONS [J].

FOGARASI, G ;

PULAY, P ;

TOROK, F ;

BOGGS, JE .

JOURNAL OF MOLECULAR STRUCTURE, 1979, 57 (DEC) :259-270

[4] FREE-ENERGY OF A CHARGE-DISTRIBUTION IN A SPHEROIDAL CAVITY IN A POLARIZABLE DIELECTRIC CONTINUUM [J].

HARRISON, SW ;

NOLTE, HJ ;

BEVERIDGE, DL .

JOURNAL OF PHYSICAL CHEMISTRY, 1976, 80 (23) :2580-2585

[5] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].

HEHRE, WJ ;

STEWART, RF ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+

[6]

HOBSON EW, 1934, THEORY SPHERICAL ELL, P454

[7] CALCULATION OF INTERACTION ENERGY OF ONE MOLECULE WITH ITS WHOLE SURROUNDING .1. METHOD AND APPLICATION TO PURE NONPOLAR COMPOUNDS [J].

HURON, MJ ;

CLAVERIE, P .

JOURNAL OF PHYSICAL CHEMISTRY, 1972, 76 (15) :2123-+

[8]

HURON MJ, 1976, J PHYS CHEM, V78, P1853

[9] The electrostatic influence of substituents on the dissociation constants of organic acids. I. [J].

Kirkwood, JG ;

Westheimer, FH .

JOURNAL OF CHEMICAL PHYSICS, 1938, 6 (09) :506-512

[10] Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions [J].

Kirkwood, John G. .

JOURNAL OF CHEMICAL PHYSICS, 1934, 2 (07)

← 1 2 3 →