Open AccessMolecular Structure, Vibrational Assignments and Nonlinear Optical Properties of Borazine by DFT Calculations
Author(s) -
Vinayak Deshmukh
Publication year - 2021
Publication title -
international journal of scientific research in science and technology
Language(s) - English
Resource type - Journals
eISSN - 2395-602X
pISSN - 2395-6011
DOI - 10.32628/ijsrst218515
Subject(s) - borazine , density functional theory , computational chemistry , materials science , molecular vibration , field (mathematics) , molecular physics , molecule , chemistry , nanotechnology , organic chemistry , mathematics , boron nitride , pure mathematics
In this work, density functional theory (DFT) combined with the finite field (FF) method has been adopted to study the molecular structure, vibrational assignments and nonlinear optical (NLO) properties of borazine. The geometrical parameters, vibrational frequencies and NLO properties have been obtained at B3LYP/6-311++G** level of theory. The optimized geometries and vibrational frequencies for borazine are in excellent agreement with the available experimental determinations. The B-N stretching mode observed is the most intense vibrational mode for borazine. The NLO properties of borazine have been investigated by using finite field method. The β and γ values are calculated at field strength of 0.006 a.u. for borazine using different methods and different basis sets.