HE2CL2 AND HE3CL2 VANDERWAALS CLUSTERS - A QUANTUM MONTE-CARLO STUDY

被引：60

作者：

BACIC, Z ^{[1
]}

KENNEDYMANDZIUK, M ^{[1
]}

MOSKOWITZ, JW ^{[1
]}

SCHMIDT, KE ^{[1
]}

机构：

[1] ARIZONA STATE UNIV,DEPT PHYS & ASTRON,TEMPE,AZ 85287

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 09期

关键词：

D O I：

10.1063/1.463708

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 results of the first variational and Green's function Monte Carlo calculations of the vibrational ground states of He2Cl2 and He3Cl2 van der Waals (vdW) clusters are presented in this paper. The quantum dynamics of all internal degrees of freedom are treated exactly. The ground state wave function of He2Cl2 is characterized by means of the probability distribution functions of the intermolecular degrees of freedom, which reveal an exceptionally fluxional vdW complex. A simple model for the ground state of HenCl2 vdW clusters was developed. The zero-point energies of He2Cl2 and He3CI2 predicted by this model are in remarkable agreement (to within 0.6%) with the accurate results.

引用

页码：6472 / 6480

页数：9

共 68 条

[1]

BACIC JW, UNPUB

[2]

BACIC Z, 1991, J CHEM PHYS, V95, P3456, DOI 10.1063/1.461798

[3]

BACIC Z, 1987, J CHEM PHYS, V86, P3065

[4] HIGHLY EXCITED VIBRATIONAL LEVELS OF FLOPPY TRIATOMIC-MOLECULES - A DISCRETE VARIABLE REPRESENTATION - DISTRIBUTED GAUSSIAN-BASIS APPROACH [J].