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The rotation–vibration coupling equations for polyatomic molecules in internal coordinates
Author(s) -
Chen GuangJu,
Tang AuChin,
Fu XiaoYuan
Publication year - 1992
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.560430509
Subject(s) - polyatomic ion , hamiltonian (control theory) , curvilinear coordinates , kinetic energy , triatomic molecule , rotational energy , operator (biology) , classical mechanics , cartesian coordinate system , potential energy , vibration , energy operator , physics , chemistry , molecule , quantum mechanics , energy (signal processing) , mathematics , geometry , transcription factor , gene , mathematical optimization , biochemistry , repressor
An exact vibration–rotation kinetic energy operator for polyatomic molecules has been obtained on the basis of Sutcliffe's method, in terms of curvilinear internal coordinates and rotational angular moment operators. This operator is derived from the kinetic energy operator in Cartesian coordinates by the successive transformations using the chain rule. This kinetic energy operator can be used not only for the system of any triatomic and tetraatomic molecules and common polyatomic molecules in chemistry, but also for the investigation of the collision problems between two molecules after some modifications. Finally, using this Hamiltonian, the rotation–vibration coupling equations of polyatomic molecules have been derived and discussed. © 1992 John Wiley & Sons, Inc.