MELTING OF NEON CLUSTERS - PATH-INTEGRAL MONTE-CARLO SIMULATIONS

被引：42
|
作者：
CHAKRAVARTY, C [1 ]
机构：
[1] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND
来源：
JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 02期
关键词：
D O I：
10.1063/1.469163
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：
Quantum effects on melting of magic number neon clusters Ne13 and Ne19 are studied using Fourier path integral Monte Carlo simulations. The cluster phase transition temperatures are determined from the behavior of the specific heat and the Lindemann index with temperature. Quantum effects are shown to lower transition temperatures by approximately 10%. Quantum and classical potential energies and structural distribution functions are examined in order to understand the quasiclassical behavior of neon clusters. © 1995 American Institute of Physics.
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收藏
页码：956 / 962
页数：7
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