Simulation of molecular reorientation in crystals

Published: 1 January 1986| Version 1 | DOI: 10.17632/6j8zw6xh9f.1
Contributors:
J.C.A. Boeyens,
D.C. Levendis

Description

Title of program: ORIENT Catalogue Id: AADZ_v1_0 Nature of problem Phase transitions of the lambda-type are common in molecular crystals where disorder-order transformations are possible because of molecular reorientation. Simulation in terms of the total interaction of a rotating molecule with the whole lattice is often inconclusive and the physical process would be better simulated by reorientation in a non- static environment. Versions of this program held in the CPC repository in Mendeley Data AADZ_v1_0; ORIENT; 10.1016/0010-4655(86)90133-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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Categories

Crystallography, Computational Physics

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