Application of the generalized Euler series transformation for calculation of vibration-rotation energy levels of diatomic molecules

T. V. Kruglova

doi:10.1117/12.545627

12 January 2004 Application of the generalized Euler series transformation for calculation of vibration-rotation energy levels of diatomic molecules

T. V. Kruglova

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Proceedings Volume 5311, 14th Symposium on High-Resolution Molecular Spectroscopy; (2004) https://doi.org/10.1117/12.545627
Event: 14th Symposium on High-Resolution Molecular Spectroscopy, 2003, Krasnoyarsk, Russian Federation

Abstract

The detailed spectroscope information about highly excited molecules and radicals such us as H⁺₃, H₂, HI, H₂O, CH₂ is needed for a number of applications in the field of laser physics, astrophysics and chemistry. Studies of highly excited molecular vibration-rotation states face several problems connected with slowly convergence or even divergences of perturbation expansions. The physical reason for a perturbation expansion divergence is the large amplitude motion and strong vibration-rotation coupling. In this case one needs to use the special method of series summation. There were a number of papers devoted to this problem: papers 1-10 in the reference list are only example of studies on this topic. The present report is aimed at the application of GET method (Generalized Euler Transformation) to the diatomic molecule. Energy levels of a diatomic molecule is usually represented as Dunham series on rotational J(J+1) and vibrational (V+1/2) quantum numbers (within the perturbation approach). However, perturbation theory is not applicable for highly excited vibration-rotation states because the perturbation expansion in this case becomes divergent. As a consequence one need to use special method for the series summation. The Generalized Euler Transformation (GET) is known to be efficient method for summing of slowly convergent series, it was already used for solving of several quantum problems Refs.13 and 14. In this report the results of Euler transformation of diatomic molecule Dunham series are presented. It is shown that Dunham power series can be represented of functional series that is equivalent to its partial summation. It is also shown that transformed series has the butter convergent properties, than the initial series.

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T. V. Kruglova "Application of the generalized Euler series transformation for calculation of vibration-rotation energy levels of diatomic molecules", Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); https://doi.org/10.1117/12.545627

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KEYWORDS

Molecules

Oscillators

Molecular spectroscopy

Astrophysics

Chemistry

Laser applications

Molecular lasers

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