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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

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 Científica 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

American Institute of Physics

Manager: Ministerio de Ciencia y Tecnología (Espanya)
Ministerio de Educación y Cultura. Dirección General de Enseñanza Superior e Investigación Científica
Author: Torrent Sucarrat, Miquel
Solà i Puig, Miquel
Duran i Portas, Miquel
Luis Luis, Josep Maria
Kirtman, Bernard
Date: 2020 February 15
Abstract: 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
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 Científica 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
Document access: http://hdl.handle.net/2072/372787
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: 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)
Title: Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
Type: info:eu-repo/semantics/article
Repository: Recercat

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