CALCULATIONS OF THE TUNNELING SPLITTINGS IN WATER DIMER AND TRIMER USING DIFFUSION MONTE-CARLO

被引：142

作者：

GREGORY, JK ^{[1
]}

CLARY, DC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 20期

关键词：

D O I：

10.1063/1.468982

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 diffusion Monte Carlo (DMC) method is used to calculate rovibrational bound states of the water dimer and trimer. The rigid body form of DMC is employed, together with correlated sampling of energy differences between states of different symmetry. This allows calculation of the tunneling splittings in (H2O)2 and (H2O)3. The results for (H2O)2 are in quite good agreement with those obtained using a basis set method, and also agree well with experiment. In addition, we have made predictions for similar splittings in (D2O)3 and several water dimer isotopomers. In all the calculations, we have used the potential energy surface due to Millot and Stone which is known to give quite good agreement with experiment for the tunneling splittings in (H 2O)2. © 1995 American Institute of Physics.

引用

页码：7817 / 7829

页数：13

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[61] QUANTUM AND STATISTICAL MECHANICAL STUDIES OF LIQUIDS .10. TRANSFERABLE INTERMOLECULAR POTENTIAL FUNCTIONS FOR WATER, ALCOHOLS, AND ETHERS - APPLICATION TO LIQUID WATER [J].