University of Wuppertal
School of Mathematics and Natural Sciences
Physical & Theoretical Chemistry
Research area Theoretical Chemistry
Prof. Per Jensen, Ph.D.
Phone: +49 (0)202 439-2468
Fax: +49 (0)202 439-2505
Quasibound Molecular States
We have implemented the stabilization method of Mandelshtam, Taylor and co-workers to calculate the quasibound states of a triatomic molecule. So far, the resulting computer program has been applied to 1B2 ozone and to H2O++ in its electronic ground state.
We have also done calculations for the C1B2 electronic state of SO2; the diagram shows a cut through the potential energy surface of this state.
Publications on Quasibound States
(112) O. Bludský, P. Nachtigall, J. Hrusak, and Per Jensen: The Calculation of the Vibrational States of SO2 in the C1B2 Electronic State up to the SO(3Σ-)+O(3 P) Dissociation Limit, Chem. Phys. Lett. 318, 607-613 (2000).
(106) P. R. Bunker, O. Bludský, Per Jensen, S. S. Wesolowski, T. J. Van Huis, Y. Yamaguchi, and H. F. Schaefer III: The H2O++ Ground State Potential Energy Surface, J. Mol. Spectrosc., 198, 371-375 (1999).
(95) O. Bludský and Per Jensen: The Calculation of the Bound and Quasibound Vibrational States of Ozone in its 1B2 Electronic State, Mol. Phys. 91, 653 (1997).