Alen, S. and Sajan, D. and Vijayan, N. and Chaitanya, K. and Nemec, Ivan and Jothy, V. Bena (2013) Growth, electronic absorption and vibrational spectral analysis of semiorganic nonlinear optical material potassium acid phthalate: A scaled quantum mechanical force field study. Journal of Molecular Structure, 1040. pp. 155-163. ISSN 0022-2860

PDF - Published Version Restricted to Registered users only Download (965Kb) | Request a copy

Abstract

The spectroscopic properties of the crystallized semiorganic nonlinear optical molecule Potassium Acid Phthalate (RAP) have been recorded and analyzed by FT-IR, Raman and UV techniques. The spectra were interpreted with the aid of normal coordinate analysis following structure optimizations and force field calculations based on density functional theory (DFT) at the B3LYP/6-311+G(d,p) level of theory. Normal coordinate calculations were performed using the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between the observed and calculated wavenumbers. RAP is thermally stable up to 275.0 degrees C and optically transparent in the visible region.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s Elsevier.
Subjects:	Chemistry > Physical Chemistry
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	17 Nov 2021 05:39
Last Modified:	17 Nov 2021 05:39
URI:	http://npl.csircentral.net/id/eprint/3206

Actions (login required)

View Item