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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