Non-zero total angular momentum calculations of rovibrational levels for triatomic molecules using generator coordinates

We demonstrate in this paper that the finite-element method can be used in the calculation of accurate rotational and vibrational levels for triatomic systems, and that the formation of rotational invariance using generator coordinates provides an adequate formalism for the determination of states w...

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Bibliographic Details
Published in:Chemical physics 1992-04, Vol.161 (3), p.419-427
Main Authors: Padkjær, Søren Berg, Neto, J.J.Soares, Linderberg, Jan
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:We demonstrate in this paper that the finite-element method can be used in the calculation of accurate rotational and vibrational levels for triatomic systems, and that the formation of rotational invariance using generator coordinates provides an adequate formalism for the determination of states with total angular momentum greater than zero. Results with several total angular momenta for H + 3 on the corrected Meyer, Botschwina and Burton (MBB) surface are presented.
ISSN:0301-0104
DOI:10.1016/0301-0104(92)80157-Q