Year: 2014
Author: Jin-Yu Cui
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 2 : pp. 132–138
Abstract
Investigate the dissociation and ionization process of cyclopropanone molecules by using the Density functional method. Find the transition states of cyclopropanone molecule and ion, and get the products from transition state to isomer. At the same time, calculate frequency and energy. Confirm their transition states between the reactants and resultants through the Intrinsic Reaction Coordinates (IRC) calculation.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.103113.010214a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 2 : pp. 132–138
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 7
Keywords: density functional theory cyclopropanone molecule dissociation onization.