• Ram Kumar

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.

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

"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

"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