An extensive study of transformation of the diatomics H amiltonian operator from laboratory‐ to body‐fixed frame

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...

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Bibliographic Details
Published inInternational journal of quantum chemistry Vol. 115; no. 8; pp. 510 - 522
Main Authors Islampour, Reza, Miralinaghi, Mahsasadat
Format Journal Article
LanguageEnglish
Published 15.04.2015
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Summary: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.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.24881