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Title:
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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
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Author:
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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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Abstract:
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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 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 |
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Publication date:
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2011-03-23 |
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Subject(s):
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-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) |
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Rights:
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Tots els drets reservats |
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Document type:
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Article |
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Published by:
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American Institute of Physics
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