Electronic Resource
Springer
The European physical journal
3 (1998), S. 229-236
ISSN:
1434-6079
Keywords:
PACS. 36.40.Ei Phase transitions in clusters- 82.30.Qt Isomerization and rearrangement- 05.20.Gg Classical ensemble theory
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract: 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 ( 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 . 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 .
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530050170
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