ADJUSTMENT OF THE SIBFA METHOD FOR POTENTIAL MAPS TO STUDY HYDROGEN-BONDING VIBRATIONAL FREQUENCIES

被引：35

作者：

CREUZET, S

LANGLET, J

GRESH, N

机构：

[1] UNIV PARIS 06, DYNAM INTERACT MOLEC LAB, F-75252 PARIS 05, FRANCE

[2] INST BIOL PHYS CHIM, BIOCHIM THEOR LAB, F-75005 PARIS, FRANCE

来源：

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE | 1991年 / 88卷 / 11-12期

关键词：

D O I：

10.1051/jcp/1991882399

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Calculation of intermolecular interaction energy using perturbative methods allows to split up total interaction energy into its components. Each contribution can thus be individually analyzed. Hydrogen and water dimers, in several geometries and orientations, were fully studied using Symmetry Adapted Perturbative Theory (SAPT) and empirical SIBFA potential is fitted from these results.

引用

页码：2399 / 2409

页数：11

共 11 条

[1] THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES [J].