QUANTUM-CHEMICAL STUDY OF RADICAL IONS AND MOLECULES INCORPORATING THE SOLVENT EFFECT - COMMENT ON THE METHOD OF INCORPORATION OF THE SOLVENT EFFECT

被引：30

作者：

MIERTUS, S

KYSEL, O

机构：

[1] Polymer Institute of the Slovak Academy of Sciences

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)87089-X

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 reasons for the necessity of a modification of Germer's method for incorporating the solvent effect into the hamiltonian are explained. The solvation stabilization of the systems F-, HF, Li+ and N,N-dimethylformamide is calculated. © 1979.

引用

页码：395 / 398

页数：4

共 13 条

[1] THEORY OF SOLVENT EFFECTS - VIRTUAL CHARGE MODEL TO REPRESENT SOLVENT POLARIZATION [J].

CONSTANCIEL, R ;

TAPIA, O .

THEORETICA CHIMICA ACTA, 1978, 48 (01) :75-86

[2] ABINITIO CALCULATIONS INCLUDING SOLVENT EFFECTS OF STRUCTURE OF PYRAZINE, 4-NITROPYRIDINE AND DICYANOBENZENES ION-PAIRS [J].

CREMASCHI, P ;

GAMBA, A ;

SIMONETTA, M .

THEORETICA CHIMICA ACTA, 1975, 40 (04) :303-312

[3] SOLVENT INTERACTION WITHIN HARTREE-FOCK SCF MOLECULAR-ORBITAL FORMALISM - ADDITIONAL COMMENT [J].

GERMER, HA .

THEORETICA CHIMICA ACTA, 1974, 35 (03) :273-274

[4] SOLVENT INTERACTION WITHIN HARTREE-FOCK SCF MOLECULAR-ORBITAL FORMALISM [J].

GERMER, HA .

THEORETICA CHIMICA ACTA, 1974, 34 (02) :145-155

[5] ENTHALPY OF HYDRATION OF PROTON [J].

HALLIWELL, HF ;

NYBURG, SC .

TRANSACTIONS OF THE FARADAY SOCIETY, 1963, 59 (485) :1126-&

[6] Solvations: A semi-empirical procedure for including solvation in quantum mechanical calculations of large molecules [J].

Klopman, G. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (05) :200-202

[7] QUANTUM-CHEMICAL STUDY OF RADICAL IONS AND MOLECULES INCORPORATING SOLVENT EFFECT .2. CALCULATION OF ELECTRONIC-TRANSITIONS AND SPIN-DENSITIES OF VARIOUS CONJUGATED RADICAL-ANIONS IN PI-APPROXIMATION [J].

MIERTUS, S ;

KYSEL, O .

CHEMICAL PHYSICS, 1977, 21 (01) :33-45

[8] QUANTUM-CHEMICAL STUDY OF RADICAL IONS AND MOLECULES INCORPORATING SOLVENT EFFECT .1. SOLVENT EFFECT WITHIN PI(PPP-LIKE) AND CNDO METHODS [J].

MIERTUS, S ;

KYSEL, O .

CHEMICAL PHYSICS, 1977, 21 (01) :27-32

[9] QUANTUM-CHEMICAL STUDY OF RADICAL IONS AND MOLECULES INCORPORATING SOLVENT EFFECT .3. CALCULATION OF ELECTRONIC-SPECTRA OF CONJUGATED RADICAL-ANIONS IN CNDO AND INDO APPROXIMATIONS BY LONGUET-HIGGINS-POPLE AND ROOTHAAN RESTRICTED METHODS [J].

MIERTUS, S ;

KYSEL, O .

CHEMICAL PHYSICS, 1977, 21 (01) :47-52

[10]

MIERTUS S, UNPUBLISHED

← 1 2 →