On the Use of L-F Approximation Method in Molecular Dynamics
作者:
P.C. Sarkar,
G.C. Singh,
期刊:
Spectroscopy Letters
(Taylor Available online 1978)
卷期:
Volume 11,
issue 1
页码: 17-31
ISSN:0038-7010
年代: 1978
DOI:10.1080/00387017808065041
出版商: Taylor & Francis Group
关键词: L-F Approximation;Second Order Secular Equation;Symmetry Force Constants
数据来源: Taylor
摘要:
Use of L-F approximation method in the solution of second order secular equation in molecular dynamics has been crtically examined in this report. It has been established that use of too many constraints lead to multiplicity of solutions. The solution of second order secular equation can be easily obtained without solving any quadratic equation giving symmetry force constants identical with those given by Peacock and Mullers method. The solution prescribed by the exponents of L-F approximation method is slightly different due to neglect of F2ijin forming the quadratic equation for the solution of second order secular equation.
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