Variational calculation of static and dynamic vibrational nonlinear optical properties

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Título:	Variational calculation of static and dynamic vibrational nonlinear optical properties
Autor/a:	Luis Luis, Josep Maria; Torrent Sucarrat, Miquel; Christiansen, Ove; Kirtman, Bernard
Abstract:	The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H2 O and N H3. The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined
Fecha de creación:	22-03-2011
Materia(s):	-Anàlisi harmònica -Aproximació, Teoria de l' -Càlcul de variacions -Dinàmica molecular -Òptica no lineal -Polarització (Física nuclear) -Approximation theory -Calculus of variations -Harmonic analysis -Molecular dynamics -Nonlinear optics -Polarization (Nuclear physics)
Derechos:	Tots els drets reservats
Tipo de documento:	Artículo
Editor:	American Institute of Physics
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Luis Luis, Josep Maria; Kirtman, Bernard; Christiansen, Ove

Luis Luis, Josep Maria; Torrent Sucarrat, Miquel; Solà i Puig, Miquel; Bishop, David M.; Kirtman, Bernard

Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Kirtman, Bernard

Torrent Sucarrat, Miquel; Solà i Puig, Miquel; Duran i Portas, Miquel; Luis Luis, Josep Maria; Kirtman, Bernard

Torrent Sucarrat, Miquel; Solà i Puig, Miquel; Duran i Portas, Miquel; Luis Luis, Josep Maria; Kirtman, Bernard

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