Aron Kuppermann

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This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The(More)
Exact quantum, quasiclassical, and semiclassical reaction probabilities and rate consta~ts ~or th~ col_linear reaction F + D 2 ___. FD + D are presented. In all calculations, a high degree of population mvers10n IS . predicted with P~3 and P~ being the dominant reaction probabilities. In analogy with the F + H 2 reaction (preceding paper), the exact quantum(More)
The angular distribution of photoelectron intensity for molecular nitrogen was studied using He I and Ne 1 resonance line discharge light sources. Studies of photoelectron angular distributions covering a range of photon energies, and thus a range of photoelectron energies, are possible using the weaker high order lines in each discharge as well as the(More)
Real wave packet propagations were carried out on both a single ground electronic state and two-coupled-electronic states of the title reaction to investigate the extent of nonadiabatic effects on the distinguishable-atom reaction cross sections. The latest diabatic potential matrix of Abrol and Kuppermann [J. Chem. Phys. 116, 1035 (2002)] was employed in(More)
A conical intersection exists between the ground ~1 2 A8) and the first-excited ~2 A8) electronic potential energy surfaces ~PESs! of the H3 system for C3v geometries. This intersection induces a geometric phase effect, an important factor in accurate quantum mechanical reactive scattering calculations, which at low energies can be performed using the(More)
Graduate Advisor William H. Miller (University of California, Berkeley) Postdoctoral Advisor Donald G. Truhlar (University of Minnesota, Minneapolis) Collaborators Millard H. Alexander David Feller Jun Li Betsy M. Rice Thomas C. Allison Antonio Fernandez-Ramos Yi-Ping Liu Martina Roeselova Edgar E. Arcia Donald G. Fleming Gillian C. Lynch George C. Schatz(More)
The state-to-state asymptotic analysis of tetraatomic reactions is presented. It is assumed that the four-atom time-independent partial wave Schrödinger equation has been solved subject to the condition that in the limit of very compact geometries the wave function vanishes. These solutions are initially obtained in body-fixed row-orthonormal hyperspherical(More)