Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods

Predictive calculation of structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule from ab initio and DFT methods

Abstract The structural, nonlinear optical, electronic and thermodynamic properties of andirobin molecule were carried out by density functional theory at the B3LYP, WB97XD level and at the Restricted Hartree–Fock level by employing 6–311G(d,p) basis set. The obtained values of bond lengths, bond an...

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Bibliographic Details
Main Authors: M. T. Ottou Abe, C. L. Nzia, L. Sidjui Sidjui, R. A. Yossa Kamsi, C. D. D. Mveme, Y. Tadjouteu Assatse, J. M. B. Ndjaka, G. W. Ejuh
Format: Article
Language:English
Published: Springer 2021-08-01
Series:SN Applied Sciences
Subjects:
Andirobin
RHF
DFT
Electronics
Nonlinear optics
Thermodynamics
Online Access:https://doi.org/10.1007/s42452-021-04749-4

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