Theoretical analysis of structure and vibrational spectra : An application to substituted polyacetylenes and nonlinear optical materials

Language: English

Published by LAP Lambert Academic Publishing, 2012

384734062X / 9783847340621

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Seller: AHA-BUCH GmbH, Einbeck, GermanyAHA-BUCH GmbH

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nach der Bestellung gedruckt Neuware - Printed after ordering - Computational chemistry is used in a number of different ways. One particularly important way is to model a molecular system prior to synthesizing that molecule in the laboratory. A second use of computational chemistry is in understanding a problem more completely. There are some properties of a molecule that can be obtained computationally more easily than by experimental means. There are also insights into molecular bonding, which can be obtained from the results of computations that cannot be obtained from any experimental method. Present work highlights complete normal mode analysis, Phonon dispersion, potential energy distribution(PED) of some substituted polyacetylenes.Considering their potential applications in harmonic generation, amplitude and phase modulation, switching and other optical signal processing devices, nonlinear materials are chosen for study of geometry optimization,electrostatic potential, band gap, interpretation IR and Raman activity, natural bond orbital analysis (NBO) and HOMO-LUMO using density functional theory.…

Seller Inventory # 9783847340621

Title
Theoretical analysis of structure and vibrational spectra : An application to substituted polyacetylenes and nonlinear optical materials
Author
Sapna Pathak
Publisher
LAP Lambert Academic Publishing
Publication year
2012
Condition
Neu
Binding
Taschenbuch
Language
English
ISBN 10
384734062X
ISBN 13
9783847340621
Item weight
368 grams
Dimensions
22.00x15.00x1.40 cm

AHA-BUCH GmbH

Einbeck, Germany

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AbeBooks seller since August 14, 2006

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