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Journal of Chemical Physics / Volume 113 / Issue 23 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 113, 10524 (2000); http://dx.doi.org/10.1063/1.1319876 (11 pages)

Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. III. Global vs local axis system and angular coordinates

Mirjana Mladenović

Institut für Physikalische Chemie, Universität Göttingen, Tammannstr. 6, D-37077 Göttingen, Germany

(Received 13 April 2000; accepted 5 September 2000)

We study different parametrizations of the angular space of polyatomic molecules for an orthogonal description of the molecular geometry. Kinetic energy operators for pentatomic molecules, given by compact and computationally useful forms in a global and a local formulation of the axis system, are compared and discussed. A new decomposition of math for sequentially bonded pentatomic molecules in conjunction with a basis of Wigner and associated Legendre functions provides kinetic energy matrix elements which are free of singularities. Practical problems caused by an unusual volume element for a description involving only intervector (bending) angles are addressed. The corresponding rovibrational kinetic energy operators are derived for the two-vector body-fixed formulation. © 2000 American Institute of Physics.

© 2000 American Institute of Physics

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KEYWORDS and PACS

Keywords

rotational-vibrational states, matrix algebra

PACS

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1319876

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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