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Molecular spectra from rotationally invariant Hamiltonians based on the quantum algebra su q (2) and irreducible tensor operators under su q (2)
Author(s) -
Bonatsos Dennis,
Kotsos B. A.,
Raychev P. P.,
Terziev P. A.
Publication year - 2003
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.10714
Subject(s) - hamiltonian (control theory) , angular momentum , physics , spectral line , mathematical physics , quantum number , quantum mechanics , quantum , tensor (intrinsic definition) , clebsch–gordan coefficients , tangent , invariant (physics) , total angular momentum quantum number , rotational transition , irreducible representation , mathematics , geometry , mathematical optimization
The rotational invariance under the usual physical angular momentum of the su q (2) Hamiltonian for the description of rotational molecular spectra is explicitly proved and a connection of this Hamiltonian to the formalism of Amal'sky is provided. In addition, a new Hamiltonian for rotational spectra is introduced, based on the construction of irreducible tensor operators (ITOs) under su q (2) and use of q ‐deformed tensor products and q ‐deformed Clebsch–Gordan coefficients. The rotational invariance of this su q (2) ITO Hamiltonian under the usual physical angular momentum is explicitly proved and a simple closed expression for its energy spectrum (the “hyperbolic tangent formula”) is introduced. Numerical tests against an experimental rotational band of the HF molecule are provided. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 1–20, 2003