Files in this item

FilesDescriptionFormat

application/pdf

application/pdf2233.pdf (13kB)
AbstractPDF

Description

Title:Determination of structural and electronic parameters of antimony complex, from theoretical calculations
Author(s):Catikkas, Berna
Contributor(s):Kosar, Ismail
Subject(s):Clusters/Complexes
Abstract:In this study, ground states of antimony (Sb$^{v}$) with organic ligands complexes were studied by using density functional theory hybrid methods in order to obtain structural, electronic and vibrational spectral parameters. The mapping molecular electrostatic potential surface of the molecules computed to information about the charge density distribution of the molecules and its chemical reactivity. Frontier molecule orbital properties, HOMO and LUMO energies, global descriptors, and the total density of state diagram analysis were performed by using the time-dependent density functional theory. For the learning nonlinear optical properties, polarizability and hyperpolarizability tensors of the molecule were calculated.
Issue Date:2016-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Type:Text
Language:En
URI:http://hdl.handle.net/2142/91513
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22


This item appears in the following Collection(s)

Item Statistics