Statistics – Computation
Scientific paper
Jun 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010mss..conferj02v&link_type=abstract
"International Symposium On Molecular Spectroscopy, 65th Meeting, Held 21-25 June, 2010 at Ohio State University. http://molspec
Statistics
Computation
Theory
Scientific paper
A method for the computation of vibrational energy levels based on Watson's simplified form of the complete rotation-vibration nuclear Hamiltonian is presented. The Hamiltonian matrix is constructed within a harmonic oscillator product basis using a discrete variable representation of the potential energy and a quasi-analytic treatment of the remaining terms. The latter are obtained by an expansion of the modified reciprocal moment of inertia with respect to the normal coordinates and the integration is carried out using a string-based formalism. Results for linear and nonlinear molecules demonstrate the excellent performance of the present implementation.
J. K. G. Watson, Mol. Phys., 15, 479 (1968):19, 465 (1970).
Gauss Jürgen
Harding Margaret E.
Stanton John F.
Vázquez Juana
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