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Monte-Carlo simulations of rotating clusters
被引：0
作者：
F. Calvo
P. Labastie
机构：
[1] Laboratoire Collisions,
[2] Agrégats,undefined
[3] Réactivité (UMR 5589,undefined
[4] CNRS),undefined
[5] IRSAMC,undefined
[6] Université Paul Sabatier,undefined
[7] 118,undefined
[8] Route de Narbonne,undefined
[9] 31062 Toulouse Cedex,undefined
[10] France,undefined
来源：
The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
|
1998年
/
3卷
关键词：
PACS. 36.40.Ei Phase transitions in clusters- 82.30.Qt Isomerization and rearrangement- 05.20.Gg Classical ensemble theory;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A new scheme for estimating densities of states at non zero angular momentum is proposed, using the Monte-Carlo (MC) and multiple histogram methods. It is based on a rigorous expression of the classical density of states for a rotating system. Two features appear: the centrifugal energy \documentclass[12pt]{minimal}
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\begin{document}\end{document} angular momentum and I the instantaneous inertia tensor in the center of mass reference frame) is added to the potential energy and the configurational densities of states is weighted by \documentclass[12pt]{minimal}
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\begin{document}\end{document}. Comparing the MC results for the 13-atom Lennard-Jones cluster and a calculation based on molecular dynamics (MD) shows that this weight is important if the rotation induces a structural change at a finite temperature. The MC algorithm proves to be much more efficient than MD, even at finite \documentclass[12pt]{minimal}
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页码：229 / 236
页数：7
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