SELF-CONSISTENT REACTION FIELD-THEORY OF SOLVENT EFFECTS IN THE FRAMEWORK OF GAUSSIAN DENSITY-FUNCTIONAL METHOD

被引：13

作者：

MINEVA, T ^{[1
]}

RUSSO, N ^{[1
]}

TOSCANO, M ^{[1
]}

机构：

[1] BULGARIAN ACAD SCI,INST KINET & CATALYSIS,BU-1113 SOFIA,BULGARIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 56卷 / 06期

关键词：

D O I：

10.1002/qua.560560603

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：

Electrostatic and dispersion contributions of solute-solvent interactions have been considered in the self-consistent reaction field scheme and implemented in the LCGTO-DF (linear combination of Gaussian-type orbitals-density functional) method. Results for the tautomeric equilibrium of formamide-formamidic acid, for the cis-trans energy difference in dichlorodiammineplatinum(II), and for H2O-HF hydrogen-bond systems are in agreement with the available experimental and previous high-level ab initio data. The role of the dispersion energy is discussed for the different studied systems. (C) 1995 John Wiley & Sons, Inc.

引用

页码：663 / 668

页数：6

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