Open AccessElectronic Properties of Ethylene Glycol and Styrene Glycol: DFT Calculation
Author(s) -
Fatima Mahnaz
Publication year - 2021
Publication title -
international journal for research in applied science and engineering technology
Language(s) - English
Resource type - Journals
ISSN - 2321-9653
DOI - 10.22214/ijraset.2021.37786
Subject(s) - siesta (computer program) , ethylene glycol , density functional theory , styrene , ethylene , charge density , computational chemistry , materials science , chemistry , physics , copolymer , organic chemistry , molecule , quantum mechanics , ab initio quantum chemistry methods , catalysis , polymer
Abstract: In this paper we worked on a theoretical study of Ethylene glycol and styrene glycol Which is based on density functional theory, implement in computational program SIESTA with use of general gradient approximation (GGA) of Perdew, Burke and Emzerhof (PBE) scheme for an account of exchange co-relation effect to obtain density of state , projected density of state and charge density. Keywords: Density functional theory, SIESTA, Density of state .Projected density of state ,charge density .