TY - JOUR
T1 - Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions
AU - Kim, Hyunsik
AU - Saha, Biswajit
AU - Pratihar, Subha
AU - Majumder, Moumita
AU - Hase, William L.
N1 - Funding Information:
The research reported here is based upon work supported by the Air Force Office of Scientific Research (AFOSR) Grant FA9550-16-1-0133 and the Robert A. Welch Foundation Grant No. D-0005. Support was also provided by the High Performance Computing Center (HPCC) at Texas Tech University, under the direction of Philip W. Smith. Some of the computations were also performed on the Chemdynm cluster of the Hase Research Group.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/10/12
Y1 - 2017/10/12
N2 - Intermolecular energy transfer for the vibrationally excited propylbenzene cation (C9H12+) in a helium bath was studied with chemical dynamics simulations. The bond energy bond order relationship and electronic structure calculations were used to develop an intramolecular potential for C9H12+. Spin component scaled MP2/6-311++G∗ calculations were used to develop an intermolecular potential for He + C9H12+. The He + He intermolecular potential was determined from a previous explicitly correlated Gaussian electronic structure calculation. For the simulations, C9H12+ was prepared with a 100.1 kcal/mol excitation energy to compare with experiment. The average energy transfer from C9H12+, 〈ΔEc〉, decreased as C9H12+ was vibrationally relaxed and for the initial excitation energy 〈ΔEc〉 = 0.64 kcal/mol. This result agrees well with the experimental 〈ΔEc〉 value of 0.51 ± 0.26 kcal/mol for collisions of He with the ethylbenzene cation. The 〈ΔEc〉 value found for He + C9H12+ collisions is compared with reported values of 〈ΔEc〉 for He colliding with other molecules.
AB - Intermolecular energy transfer for the vibrationally excited propylbenzene cation (C9H12+) in a helium bath was studied with chemical dynamics simulations. The bond energy bond order relationship and electronic structure calculations were used to develop an intramolecular potential for C9H12+. Spin component scaled MP2/6-311++G∗ calculations were used to develop an intermolecular potential for He + C9H12+. The He + He intermolecular potential was determined from a previous explicitly correlated Gaussian electronic structure calculation. For the simulations, C9H12+ was prepared with a 100.1 kcal/mol excitation energy to compare with experiment. The average energy transfer from C9H12+, 〈ΔEc〉, decreased as C9H12+ was vibrationally relaxed and for the initial excitation energy 〈ΔEc〉 = 0.64 kcal/mol. This result agrees well with the experimental 〈ΔEc〉 value of 0.51 ± 0.26 kcal/mol for collisions of He with the ethylbenzene cation. The 〈ΔEc〉 value found for He + C9H12+ collisions is compared with reported values of 〈ΔEc〉 for He colliding with other molecules.
UR - http://www.scopus.com/inward/record.url?scp=85031323746&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.7b07982
DO - 10.1021/acs.jpca.7b07982
M3 - Article
C2 - 28926700
AN - SCOPUS:85031323746
VL - 121
SP - 7494
EP - 7502
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 40
ER -