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Proceedings Paper

High-order contact transformations: general algorithm, computer implementation, and triatomic tests
Author(s): Vladimir G. Tyuterev; Sergey A. Tashkun; Habib Seghir
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Paper Abstract

The work is aimed at building systematic links between accurate intra-molecular potential energy surfaces (PES) and effective rovibrational Hamiltonians for polyads of near degenerate vibrational states. A specialized computing package MOL_CT of formal rovibrational calculation developed for this purpose for a semi-rigid polyatomic molecule is presented. The general algorithm of high-order calculations, computer implementation and ordering issues are discussed. The package contains a suite of routines for PES and dipole moment surfaces (DMS) analysis, coordinate and axes transformations, change of operator representations, commutator calculations and term reductions. This allows a systematic computer assisted construction of effective rovibrational Hamiltonians for successive polyads starting with a PES for nuclear motion in a give electronic state. Some applications to asymmetric-top triatomic C2v and Cs molecules with examples using recent accurate PES of water and ozone are briefly discussed.

Paper Details

Date Published: 12 January 2004
PDF: 12 pages
Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); doi: 10.1117/12.545641
Show Author Affiliations
Vladimir G. Tyuterev, Univ. de Reims (France)
Sergey A. Tashkun, Institute of Atmospheric Optics (Russia)
Habib Seghir, Univ. de Reims (France)


Published in SPIE Proceedings Vol. 5311:
14th Symposium on High-Resolution Molecular Spectroscopy
Leonid N. Sinitsa; Semen N. Mikhailenko, Editor(s)

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