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

Pathak, Sapna; Kumar, Anuj

Softcover

ISBN 10: 384734062X ISBN 13: 9783847340621

Publisher: 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.

About this title

About the Author

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

Edition details

• Publisher: LAP LAMBERT Academic Publishing
• Publication date: 2012
• Language: English
• ISBN 10: 384734062X
• ISBN 13: 9783847340621
• Binding: Paperback
• Number of pages: 236