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An extensive study of transformation of the diatomics H amiltonian operator from laboratory‐ to body‐fixed frame
Author(s) -
Islampour Reza,
Miralinaghi Mahsasadat
Publication year - 2015
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.24881
Subject(s) - hamiltonian (control theory) , operator (biology) , diatomic molecule , laplace operator , transformation (genetics) , spins , frame (networking) , physics , mathematical physics , computer science , chemistry , mathematics , quantum mechanics , molecule , mathematical optimization , condensed matter physics , telecommunications , biochemistry , repressor , transcription factor , gene
Transformation of the diatomics Hamiltonian operator from the laboratory‐ to body‐fixed frame has been performed in great mathematical details by two methods: the method in which the transformation is performed directly using the chain rule of differentiation and the method in which the generalized form of multidimensional Laplacian operator is used as the starting point. To investigate the influence of the electronic spins on the motion of the molecule, the electronic spin variables are defined in the two frames and included in the transformations. © 2015 Wiley Periodicals, Inc.