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Ministerio de Ciencia y TecnologÃa (Espanya)
Ministerio de Educación y Cultura. Dirección General de Enseñanza Superior e Investigación CientÃfica |
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Torrent Sucarrat, Miquel
Solà i Puig, Miquel Duran i Portas, Miquel Luis Luis, Josep Maria Kirtman, Bernard |
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| 2020 February 15 | |
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The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size Ï€-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 Support for this work under Grant Nos. BQU2002-04112-C02-02 and PB98-0457-C02-01 from the Dirección General de Enseñanza Superior e Investigación CientÃfica y Técnica -MEC--Spain is acknowledged. One of us M.T. thanks the Generalitat of Catalunya for financial help through CIRIT Project No. FI/01-00699 |
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| http://hdl.handle.net/2072/372787 | |
| eng | |
| American Institute of Physics | |
| Tots els drets reservats | |
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Anà lisi harmònica
Cà lcul de variacions Dinà mica molecular Electrons Molècules Òptica no lineal Pertorbació (Matemà tica) Polarització (Electricitat) Calculus of variations Harmonic analysis Molecules Molecular dynamics Nonlinear optics Perturbation (Mathematics) Polarization (Electricity) |
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| Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules | |
| info:eu-repo/semantics/article | |
| Recercat |
