DIMERIZATION OF WATER MOLECULES. MODELING OF THE ATTRACTIVE PART OF THE INTERPARTICLE POTENTIAL IN THE MULTIPOLE APPROXIMATION

被引：6

作者：

Makhlaichuk, P. V. ^{[1
]}

Malomuzh, M. P. ^{[1
]}

Zhyganiuk, I. V. ^{[1
]}

机构：

[1] II Mechnikov Odesa Natl Univ, Dept Theoret Phys, 2 Dvoryanska Str, UA-65026 Odesa, Ukraine

来源：

UKRAINIAN JOURNAL OF PHYSICS | 2013年 / 58卷 / 03期

关键词：

water dimer; multipole interaction potential; dipole moment; quadrupole moment; hydrogen bond;

D O I：

10.15407/ujpe58.03.0278

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The work presents the detailed analysis of the water dimer properties. Their parameters are investigated on the basis of a multipole interaction potential extended up to the quadrupolequadrupole and dipole-octupole terms. All main equilibrium parameters of the dimer are obtained: its geometry, ground-state energy, dipole and quadrupole moments, vibration frequencies, etc. They are thoroughly compared with those obtained in quantum chemical calculations and from spectroscopic data. The efficiency of the present model potentials is discussed. A new viewpoint on the nature of the hydrogen bond is presented. The results of studies are thoroughly compared with the spectroscopic and computer simulation data.

引用

页码：278 / 288

页数：11

共 18 条

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