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Semiclassical wave packet calculations on ion-molecule reactions: Studies on B+(3Pu) + H2 reaction
, Billing G.D.
Published in American Institute of Physics Inc.
1997
Volume: 107
   
Issue: 8
Pages: 2974 - 2989
Abstract
We present the investigations of nonadiabatic scattering processes (reactive as well charge-transfer) occurring in B++ H2 reaction in the gas phase on the triplet electronic surfaces utilizing a mixed quantum-classical approach to scattering of three particle systems in hyperspherical coordinates. The time-dependent Schrödinger equation is solved in diabatic representation using wave packet propagation method on a grid in two quantum dimensions. The potential-energy surfaces have been obtained using the valence-bond diatomics-in-molecule approach. © 1997 American Institute of Physics.
About the journal
JournalData powered by TypesetJournal of Chemical Physics
PublisherData powered by TypesetAmerican Institute of Physics Inc.
ISSN00219606
Open AccessNo