Calculation of the Vibrational-Rotational Energy Structure of Molecules with Tetrahedral Symmetry of the Type XY4

On the basis of the formalism of irreducible tensor operators in symmetrized form, a Hamiltonian has been constructed, an algorithm has been developed, and a software package has been created that allows the calculation of high-resolution spectra for various polyads of interacting vibrational states...

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Veröffentlicht in:Russian physics journal 2014-11, Vol.57 (7), p.969-972
Hauptverfasser: Bekhtereva, E. S., Gromova, O. V., Raspopova, N. I., Bolotova, I. B., Krivchikova, Yu. V., Berezkin, K. B.
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Sprache:eng
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Zusammenfassung:On the basis of the formalism of irreducible tensor operators in symmetrized form, a Hamiltonian has been constructed, an algorithm has been developed, and a software package has been created that allows the calculation of high-resolution spectra for various polyads of interacting vibrational states and also makes it possible to interpret the spectra and solve the inverse spectroscopic problem for molecules with tetrahedral symmetry.
ISSN:1064-8887
1573-9228
DOI:10.1007/s11182-014-0332-5