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General derivative relations for anharmonic force fields

 

作者: WESLEY D. ALLEN,   ATTILA G. CSÁSZÁR,   VIKTOR SZALAY,   IAN M. MILLS,  

 

期刊: Molecular Physics  (Taylor Available online 1996)
卷期: Volume 89, issue 5  

页码: 1213-1221

 

ISSN:0026-8976

 

年代: 1996

 

DOI:10.1080/002689796173138

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The brace notation, introduced by Allen and Császár (1993,J. chem. Phys.,982983), provides a simple and compact way to deal with derivatives of arbitrary non-tensorial quantities. One of its main advantages is that it builds the permutational symmetry of the derivatives directly into the formalism. The brace notation is applied to formulate the generalnth-order Cartesian derivatives of internal coordinates, and to provide closed forms for general,nth-order transformation equations of anharmonic force fields, expressed as Taylor series, from internal to Cartesian or normal coordinate spaces.

 

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