Molecular Structure, Vibrational Assignments and Nonlinear Optical Properties of Borazine by DFT Calculations
Pages: 102 - 107
Published: Sep 8, 2021
Abstract
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...
Paper Details
Title
Molecular Structure, Vibrational Assignments and Nonlinear Optical Properties of Borazine by DFT Calculations
Published Date
Sep 8, 2021
Pages
102 - 107
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