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Título: | Variational calculation of the rovibrational spectrum of H2O using the coupled-rotor basis |
Autor: | Leitner, David M.; Hunter, John E.; Natanson, Grigory A.; Berry, R. Stephen; Villarreal, Pablo CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID | Fecha de publicación: | 1-may-1991 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 94: 5917-5926 (1991) | Resumen: | We present rovibrational energies and transition intensities for H 2O calculated at several levels of approximation, beginning with the adiabatic approximation (separating slow bending and rotation from fast stretching modes), then coupling the slow modes with the symmetric stretch, and culminating with the inclusion of all the couplings in the Hamiltonian. Evaluation of each approximation is made by comparing the results of the ab initio spectra to experiment. A space-fixed rovibrational basis set is used for the variational calculations. © 1991 American Institute of Physics. | Descripción: | 10 pags., 3 tabs., 2 apps. | Versión del editor: | https://doi.org/10.1063/1.460452 | URI: | http://hdl.handle.net/10261/170417 | DOI: | 10.1063/1.460452 | Identificadores: | doi: 10.1063/1.460452 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos (CFMAC-IEM) Artículos |
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Variational calculation.pdf | 931,61 kB | Adobe PDF | Visualizar/Abrir |
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