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Excited States and Photochemistry of Saturated Molecules. I. General Approach and Application to Propane
Journal of the American Chemical Society (1975)
  • Patrick M. Saatzer
  • Robert D. Koob
  • Mark S. Gordon
Abstract

Following Ruedenberg, we suggest that a useful measure of chemical binding is the two-center, one-electron interference contribution to the energy in the electronic state of interest. Using this conceptual framework, the vertical valence excited states of propane in the optimal ground state geometry are examined using INDO in its original parametrization. The results are compared with available experimental information. The calculations yield bond energies which are consistent with observed decomposition modes for ground states of small alkanes and excited states of propane. Configuration interaction calculations are discussed in the case of propane. Inclusion of all single excitations from the ground state results in considerable rearrangement of the order of excited states: however, the relative bond energies within each state are unaffected.

Disciplines
Publication Date
September, 1975
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 97 (1975): 5054, doi:10.1021/ja00851a004. Copyright 1975 American Chemical Society.
Citation Information
Patrick M. Saatzer, Robert D. Koob and Mark S. Gordon. "Excited States and Photochemistry of Saturated Molecules. I. General Approach and Application to Propane" Journal of the American Chemical Society Vol. 97 Iss. 18 (1975)
Available at: http://works.bepress.com/mark_gordon/19/