A Symmetry Adapted Algebraic Approach to Molecular Spectroscopy

A. Frank, R. Lemus, R. Bijker, F. Pérez-Bernal and J. M. Arias
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A. Frank: U.N.A.M., Instituto de Ciencias Nucleares
R. Lemus: U.N.A.M., Instituto de Ciencias Nucleares
R. Bijker: U.N.A.M., Instituto de Ciencias Nucleares
F. Pérez-Bernal: Universidad de Sevilla, Departamento de Física Atómica, Molecular y Nuclear Facultad de Física
J. M. Arias: Universidad de Sevilla, Departamento de Física Atómica, Molecular y Nuclear Facultad de Física

A chapter in Symmetries in Science IX, 1997, pp 99-115 from Springer

Abstract: Abstract The study of molecular vibrational spectra [1] requires theoretical models in order to analyze and interpret the measurements. These models range from simple parametrizations of the energy levels, such as the Dunham expansion [2], to ab initio calculations, where solutions of the Schrödinger equation in different approximations are sought [3, 4, 5, 6]. In general, the latter involve the use of internal coordinates and the evaluation of force field constants associated to derivatives at the potential minima. While this method can be reliably applied to small molecules [7], it quickly becomes a formidable problem in the case of larger molecules, due to the size of their configuration spaces. New calculational tools to describe complex molecules are thus needed.

Keywords: Configuration Space; Polyatomic Molecule; Vibrational Excitation; Casimir Operator; Methane Molecule (search for similar items in EconPapers)
Date: 1997
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DOI: 10.1007/978-1-4615-5921-4_8

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