Volume 5, Issue 2
Dissociation of Cyclopropanone Molecule and Ion

Jin-Yu Cui

J. At. Mol. Sci., 5 (2014), pp. 132-138.

Published online: 2014-05

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  • 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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@Article{JAMS-5-132, author = {Cui , Jin-Yu}, title = {Dissociation of Cyclopropanone Molecule and Ion}, journal = {Journal of Atomic and Molecular Sciences}, year = {2014}, volume = {5}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.103113.010214a}, url = {http://global-sci.org/intro/article_detail/jams/8316.html} }
TY - JOUR T1 - Dissociation of Cyclopropanone Molecule and Ion AU - Cui , Jin-Yu JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 132 EP - 138 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.103113.010214a UR - https://global-sci.org/intro/article_detail/jams/8316.html KW - density functional theory, cyclopropanone molecule, dissociation, onization. AB -

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.

Jin-Yu Cui. (1970). Dissociation of Cyclopropanone Molecule and Ion. Journal of Atomic and Molecular Sciences. 5 (2). 132-138. doi:10.4208/jams.103113.010214a
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