Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study

Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study

The present study aims at a fundamental understanding of bonding characteristics of the C–Br and O–Br bonds. The target molecular systems are the isomeric CH3OBr/BrCH2OH system and their decomposition products. Calculations of geometries and frequencies at different density functional theory (DFT) a...

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Bibliographic Details
Main Authors: Saadullah G. Aziz, Abdulrahman O. Alyoubi, Shaaban A. Elroby, Osman I. Osman, Rifaat H. Hilal
Format: Article
Language:English
Published: MDPI AG 2015-03-01
Series:International Journal of Molecular Sciences
Subjects:
bromine bonds
quantum topology
NBO analysis
DFT calculations
stratospheric bromine species
Online Access:http://www.mdpi.com/1422-0067/16/4/6783

Internet

http://www.mdpi.com/1422-0067/16/4/6783

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