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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined

© Journal of Chemical Physics, 2004, vol. 120, núm. 14, p. 6346-6355

American Institute of Physics

Autor: Torrent Sucarrat, Miquel
Solà i Puig, Miquel
Duran i Portas, Miquel
Luis Luis, Josep Maria
Kirtman, Bernard
Data: 2004
Resum: The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined
Format: application/pdf
Cita: Torrent-Sucarrat, M., Solà, M., Duran, M., Luis, J.M., i Kirtman, B. (2004). Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules. Journal of Chemical Physics, 120 (14), 6346-6355. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.1667465
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/3280
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1667465
Articles publicats (D-Q)
És part de: © Journal of Chemical Physics, 2004, vol. 120, núm. 14, p. 6346-6355
Drets: Tots els drets reservats
Matèria: Anàlisi harmònica
Càlcul de variacions
Dinàmica molecular
Electrons
Molècules
Òptica no lineal
Pertorbació (Matemàtica)
Polarització (Electricitat)
Calculus of variations
Harmonic analysis
Molecules
Molecular dynamics
Nonlinear optics
Perturbation (Mathematics)
Polarization (Electricity)
Títol: Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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