Abstract
The variational solution algorithm given below is based on the f coordinate Eckart-Watson vibration Hamiltonian (given by equation (22.38)) [1] which collapses to the more symmetric D3h and C2v Hamiltonians. Although the discussion below is written in terms of the f coordinate system, with the appropriate alterations it could equally apply to the solution algorithm of von Nagy-Felsobuki and coworkers [2–3] for the s and t coordinate Hamiltonian.
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Reference to Chapter VII
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© 1993 Springer-Verlag Berlin Heidelberg
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Searles, D.J., von Nagy-Felsobuki, E.I. (1993). Solution Algorithm and Integral Evaluation. In: Ab Initio Variational Calculations of Molecular Vibrational-Rotational Spectra. Lecture Notes in Chemistry, vol 61. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-05561-8_7
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DOI: https://doi.org/10.1007/978-3-662-05561-8_7
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