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

Pathak, Sapna; Kumar, Anuj

 
9783847340621: Theoretical analysis of structure and vibrational spectra: An application to substituted polyacetylenes and nonlinear optical materials
Couverture souple
ISBN 10 : 384734062X ISBN 13 : 9783847340621
Editeur : LAP LAMBERT Academic Publishing, 2012

Synopsis

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.

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Présentation de l'éditeur

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.

Biographie de l'auteur

Dr. Sapna Pathak got her Ph.D form Jaypee University of Engg. & Technology, Guna(MP)-India under the supervision of Dr. Anuj Kumar, HOD of Physics. She has research interest in Normal mode analysis of polymers and quantum computing techniques specially DFT. She has published numerous research papers in reputed journals and attended many conferences

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2012
Langue
anglais
ISBN 10 
384734062X
ISBN 13 
9783847340621
Reliure
Broché
Nombre de pages
236
Coordonnées du fabricant
non disponible
Personne responsable
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