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Canonical transformations and molecular structure calculations
Author(s) -
Witriol Norman M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060616
Subject(s) - canonical coordinates , transformation (genetics) , generalization , canonical transformation , unitary transformation , phase space , action angle coordinates , point (geometry) , quantum , space (punctuation) , unitary state , physics , generalized coordinates , canonical form , classical mechanics , mathematics , quantum mechanics , pure mathematics , mathematical analysis , chemistry , computer science , geometry , biochemistry , law , political science , gene , operating system
A canonical transformation method for use in molecular structure calculations is given whereby the original coordinates and momenta of the N ‐body system are expressed in closed form in terms of the transformed coordinates and momenta. The method is illustrated for a general N ‐dimensional (i) linear transformation and (ii) point transformation, in phase space. The difficulties in the generalization of this method to arbitrary canonical quantum mechanical transformations are discussed. This method is compared with that of using unitary operators, and its advantages over that method are described.