dc.creator Kaledin, A. L. en_US dc.creator Heaven, M. C. en_US dc.creator Morokuma, K. en_US dc.date.accessioned 2006-06-15T19:04:25Z dc.date.available 2006-06-15T19:04:25Z dc.date.issued 1998 en_US dc.identifier 1998-RG-05 en_US dc.identifier.uri http://hdl.handle.net/1811/18935 dc.description Author Institution: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University en_US dc.description.abstract Ab initio electronic structure calculations have been used to investigate the electronic energy transfer process: $I(^{2}P_{3/2})+O_{2}(a^{1}\Delta_{g})\leftrightarrow I(^{2}P_{1/2})+O_{2}(X^{3}\Sigma^{-}{_{g}})$ Potential energy surfaces for all states associated with the reactants and products were obtained using CASSCF and CASPT2 methods, including the effective one-electron spin-orbit Hamiltonian. Surfaces correlating with the reactants and products were all found to be non-bonding. Shallow van der Waals minima were predicted at long range. Surface crossings were found at energies below the $I(^{2}P_{3/2})+O_{2}(a^{1}\Delta_{g})$ asymptote. It is probable that these crossings are responsible for the efficient transfer of electron energy in this system. en_US dc.format.extent 82552 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AB INITIO POTENTIAL ENERGY SURFACES FOR THE $I(^{2}P_{3/2})+O_{2}(a^{1}\Delta_{g})\leftrightarrow I(^{2}P_{1/2}) + O_{2}(X^{3}\Sigma^{-}{_{g}})$ ENERGY TRANSFER PROCESS en_US dc.type article en_US
﻿