UGC Approved Journal no 63975

ISSN: 2349-5162 | ESTD Year : 2014
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Published in:

Volume 4 Issue 2
February-2017
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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Published Paper ID:
JETIR1702062


Registration ID:
320581

Page Number

393-397

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Title

A study of factor affecting vibrational modes in quantum chemical computations and spectroscopy

Authors

Abstract

Vibrational spectroscopy is based on vibrational transitions due to absorption and emission of electromagnetic radiations. Vibrational spectroscopic analysis provides a dynamic view of the molecule. Computational chemistry along with vibrational spectroscopy can provide experimentalists with precise information regarding the properties and behavior of materials. These techniques can help resolve issues that cannot be practically achieved due to instrumentation limits. The analysis of the Infrared (IR) and Raman spectra is now helpful not only for the structural characterization of molecular compounds, but also to derive detailed information on the electronic response from spectroscopic observables. There are various factors that should be taken into consideration while doing quantum chemical calculations. Purpose of the current study is to investigate important factors and their effect on the vibrational modes of a molecule during calculations.

Key Words

Spectroscopy, Raman, IR, FT-IR, Nonlinear optics, NLO, NLO materials, SHG, frequency doubling, polarizability, quantum chemistry, vibrational modes

Cite This Article

"A study of factor affecting vibrational modes in quantum chemical computations and spectroscopy", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.4, Issue 2, page no.393-397, February-2017, Available :http://www.jetir.org/papers/JETIR1702062.pdf

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2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"A study of factor affecting vibrational modes in quantum chemical computations and spectroscopy", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.4, Issue 2, page no. pp393-397, February-2017, Available at : http://www.jetir.org/papers/JETIR1702062.pdf

Publication Details

Published Paper ID: JETIR1702062
Registration ID: 320581
Published In: Volume 4 | Issue 2 | Year February-2017
DOI (Digital Object Identifier):
Page No: 393-397
Country: -, -, India .
Area: Engineering
ISSN Number: 2349-5162
Publisher: IJ Publication


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