Dissociation of Cyclopropanone Molecule and Ion

Authors

  • Jin-Yu Cui Department of Electrical Engineering, Suihua University, Suihua 152061 China

DOI:

https://doi.org/10.4208/jams.103113.010214a

Keywords:

density functional theory, cyclopropanone molecule, dissociation, onization.

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.

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Published

2014-05-01

Issue

Vol. 5 No. 2 (2014)

Section

Articles