12 January 2004 High-order contact transformations: general algorithm, computer implementation, and triatomic tests
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Proceedings Volume 5311, 14th Symposium on High-Resolution Molecular Spectroscopy; (2004); doi: 10.1117/12.545641
Event: 14th Symposium on High-Resolution Molecular Spectroscopy, 2003, Krasnoyarsk, Russian Federation
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.
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Vladimir G. Tyuterev, Sergey A. Tashkun, Habib Seghir, "High-order contact transformations: general algorithm, computer implementation, and triatomic tests", Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); doi: 10.1117/12.545641; http://dx.doi.org/10.1117/12.545641
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KEYWORDS
Molecules

Photoemission spectroscopy

Spectroscopy

Molecular spectroscopy

Computing systems

Mathematical modeling

Matrices

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