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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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