PSEUDOPOTENTIAL CALCULATIONS ON HYDROGEN-BONDED SYSTEMS - H2O, CH3OH AND HCOOH DIMERS

被引：8

作者：

GATTI, C

PACCHIONI, G

FANTUCCI, P

POLEZZO, S

VALENTI, V

机构：

[1] UNIV CAMERINO,IST CHIM,I-62032 CAMERINO,ITALY

[2] CENTRO CNR RELAZIONI FRA STRUTTURA & REATTIVITA CHIM,I-20133 MILANO,ITALY

来源：

MOLECULAR PHYSICS | 1979年 / 38卷 / 06期

关键词：

D O I：

10.1080/00268977900102911

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 pseudopotential method is applied to the electronic structure determination of H2O, CH3OH and HCOOH monomers and dimers. The quantities computed are the dimerization energies, optimum geometries, charge distributions, dipole moments with their derivatives and force constants. All results compare well with those determined by all-electron calculations. © 1979 Taylor & Francis Ltd.

引用

页码：1865 / 1874

页数：10

共 25 条

[1]

Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225

[2] DYNAMICAL CHARGE-TRANSFER THROUGH HYDROGEN-BONDS - HARTREE-FOCK CALCULATIONS OF VIBRATIONAL PROPERTIES OF FORMIC-ACID MONOMER AND CYCLIC DIMER [J].