THE HARMONIC-OSCILLATOR TENSOR APPROACH TO THE EIGENSPECTRA OF MULTIPLE-WELL MOLECULAR POTENTIALS - II - PERIODIC POTENTIALS

Authors
PALTING P LETELIER JR TOROLABBE A
Citation
P. Palting et al., THE HARMONIC-OSCILLATOR TENSOR APPROACH TO THE EIGENSPECTRA OF MULTIPLE-WELL MOLECULAR POTENTIALS - II - PERIODIC POTENTIALS, Journal of molecular structure. Theochem, 432(1), 1998, pp. 1-7
Citations number
6
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
432
Issue
1
Year of publication
1998
Pages
1 - 7
Database
ISI
SICI code
0166-1280(1998)432:1<1:THTATT>2.0.ZU;2-4
Abstract
We display the matrix elements for the vibrational operators q(k) sin( omega(k)q), q(k) cos(omega(k)q), q(k) sinh(omega(k)q) and q(k) cosh(om ega(k)4) k=0, 1, 2, 3,... derived using an irreducible tensor techniqu e in the basis of the non-degenerate harmonic oscillator wave function s. We give an example of a variational eigenvalue calculation, using m atrix elements calculated in this manner, of an arbitrary periodical a nd non-periodical potentials expanded in fourier series. (C) 1998 Else vier Science B.V.