ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A previously proposed [Sutcliffe and Tennyson, Int. J. Quantum Chem. 29, 183 (1991)] body-fixed Hamiltonian is applied to AB2 systems in Radau coordinates with the x-axis embedded along the bisector of the angle. It is shown that by using a discrete variable representation for the angular coordinate it is possible to avoid singular regions of the Hamiltonian. A two-step variational procedure is used to obtain rotationally excited states of the system. The results of test calculations H2S and D2S with J = 0, 1, 5, and 10 are discussed along with computer-usage characteristics.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560420429
Permalink