RT Journal Article
T1 A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules
A1 Sánchez Castellanos, M.
A1 Lemus, R.
A1 Carvajal Zaera, Miguel
A1 Pérez Bernal, Francisco
K1 Algebra
K1 Espectroscopia molecular
AB A connection between an algebraic approach to the dynamics of triatomic moleculesbased on the U(2)×U(3)×U(2) Lie algebra and the traditional description in configurationspace is presented. The connection is established in four steps. First, themolecular Hamiltonian is expanded in symmetrized local coordinates. Second, theHamiltonian is transformed into an algebraic representation by introducing the realizationof coordinates and momenta in terms of bosonic creation and annihilationoperators of normal character. The third step is to perform a canonical transformationapplied to the bosons associated with the stretching degrees of freedom in orderto obtain a unified representation in a local scheme. Finally, an anharmonizationprocedure is applied to identify the U(2) × U(3) × U(2) dynamical algebra. Themain advantage of the proposed approach is that it provides relations between thespectroscopic parameters and the molecular structure and force constants. As an application,the analysis of the vibrational excitations of CO2 in its ground electronicstate is considered. In this scheme, each stretching degree of freedom is identified asan interacting Morse oscillator, with an associated U(2) dynamical algebra, and thedoubly degenerate bending degree of freedom is modelled with a U(3) dynamicalalgebra, obtaining as a final result a reasonable set of force constants.
PB Elsevier
SN 0022-2852
YR 2009
FD 2009-01
LK http://hdl.handle.net/10272/5418
UL http://hdl.handle.net/10272/5418
LA eng
NO Sánchez Castellanos, M., Lemus, R., Carvajal Zaera, M., Pérez Bernal, F.: "A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules". Journal of Molecular Spectroscopy  . Vol. 253, n. 1, p. 1-15 (2009). ISSN 0022-2852
DS Repositorio Institucional de la Universidad de Huelva
RD 31 may 2026