Generalized Vibrational Perturbation Theory for Rotovibrational Energies of Linear, Symmetric and Asymmetric Tops: Theory, Approximations, and Automated Approaches to Deal with Medium-to-Large Molecular Systems

Models going beyond the rigid-rotor and the harmonic oscillator levels are mandatory for providing accurate theoretical predictions for several spectroscopic properties. Different strategies have been devised for this purpose. Among them, the treatment by perturbation theory of the molecular Hamilto...

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Detalles Bibliográficos
Autores principales: Piccardo, Matteo, Bloino, Julien, Barone, Vincenzo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Blackwell Publishing Ltd 2015
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4553754/
https://www.ncbi.nlm.nih.gov/pubmed/26345131
http://dx.doi.org/10.1002/qua.24931

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4553754/
https://www.ncbi.nlm.nih.gov/pubmed/26345131
http://dx.doi.org/10.1002/qua.24931

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