TY - JOUR
T1 - Dynamics for the dynamic frank harris
T2 - Exploring H+ + CF 4 at ELab = 20 and 30 eV
AU - Maiti, Buddhadev
AU - McLaurin, Patrick M.
AU - Sadeghi, Raymond
AU - Perera, S. Ajith
AU - Morales, Jorge A.
PY - 2009/11/5
Y1 - 2009/11/5
N2 - The H+ + CF4 reaction at collision energies E Lab. = 20 and 30 eV is investigated with the electron nuclear dynamics (END) theory. The level of END herein employed prescribes a classical-mechanics description for the nuclei and a single- determinantal representation for the electrons. The results include visualizations of the simulated collisions, and calculations of various scattering properties. The present simulations always predict noncharge-transfer scattering (NCTS) for H+ + CF4 and exclude charge-transfer, dissociation, and rearrangement reactions. The predicted rainbow angles and the total NCTS differential cross sections agree satisfactorily with the available experimental results. The present results are compared with those of the previously simulated H+ + CH4
AB - The H+ + CF4 reaction at collision energies E Lab. = 20 and 30 eV is investigated with the electron nuclear dynamics (END) theory. The level of END herein employed prescribes a classical-mechanics description for the nuclei and a single- determinantal representation for the electrons. The results include visualizations of the simulated collisions, and calculations of various scattering properties. The present simulations always predict noncharge-transfer scattering (NCTS) for H+ + CF4 and exclude charge-transfer, dissociation, and rearrangement reactions. The predicted rainbow angles and the total NCTS differential cross sections agree satisfactorily with the available experimental results. The present results are compared with those of the previously simulated H+ + CH4
KW - Electron nuclear dynamics
KW - Proton-molecule collisions
UR - http://www.scopus.com/inward/record.url?scp=70349282142&partnerID=8YFLogxK
U2 - 10.1002/qua.22205
DO - 10.1002/qua.22205
M3 - Article
AN - SCOPUS:70349282142
SN - 0020-7608
VL - 109
SP - 3026
EP - 3035
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 13
ER -