Open AccessVibrational coordinates and their gradients: A geometric algebra approach
Author(s) -
Janne Pesonen
Publication year - 2000
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.480897
Subject(s) - polyatomic ion , ring (chemistry) , operator (biology) , vibrational energy , geometric algebra , coordinate system , spherical coordinate system , algebra over a field , mathematics , physics , molecule , geometry , pure mathematics , chemistry , quantum mechanics , algebra representation , biochemistry , organic chemistry , repressor , transcription factor , gene
The gradients of vibrational coordinates are needed in order to form the exact vibrational kinetic energy operator of a polyatomic molecule. The conventional methods used to obtain these gradients are often quite laborious. However, by the methods of geometric algebra, the gradients for any vibrational coordinate can be easily calculated. Examples are given, and special attention is directed to ring coordinates.
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