DIPOLE-MOMENT OF THE WATER MOLECULE IN THE CONDENSED-PHASE - A PERIODIC HARTREE-FOCK ESTIMATE

被引：43

作者：

GATTI, C ^{[1
]}

SILVI, B ^{[1
]}

COLONNA, F ^{[1
]}

机构：

[1] UNIV PARIS 06,DYNAM INTERACT MOLEC LAB,URP 271,F-75252 PARIS 05,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 247卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)01190-0

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 effective dipole moment of the water molecule in the condensed phase has been evaluated from the periodic Hartree-Fock wavefunctions of ice VIII and prototype structures by integrating the dipole moment function over atomic basins. The calculated values appear to be rather sensitive to the structure and lie in the range 2.23-2.73 D. The effective induced dipole moments are compared to self-polarization estimates using the SPC, TIP3P and TIP4P models. This set of calculations provides a benchmark for the quantum chemical modelling of surroundings.

引用

页码：135 / 141

页数：7

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