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 - <p style="text-align: justify;">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.</p>