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Excited States And Photochemistry Of Saturated Molecules. I. General Approach And Application To Propane, Patrick M. Saatzer, Robert D. Koob, Mark S. Gordon
Excited States And Photochemistry Of Saturated Molecules. I. General Approach And Application To Propane, Patrick M. Saatzer, Robert D. Koob, Mark S. Gordon
Mark S. Gordon
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 …
Localized Orbital Studies Of Hydrogen Bonding. Ii. Dimers Containing H 2 0, Nh 3, Hf, H 2 Co, And Hcn, Mark S. Gordon, Dennis E. Tallman, Cathy Monroe, Michael Steinbach, Jill Armbrust
Localized Orbital Studies Of Hydrogen Bonding. Ii. Dimers Containing H 2 0, Nh 3, Hf, H 2 Co, And Hcn, Mark S. Gordon, Dennis E. Tallman, Cathy Monroe, Michael Steinbach, Jill Armbrust
Mark S. Gordon
INDO localized molecular orbitals (LMO's) are utilized for investigating the nature of intermolecular hydrogen bonding in the fully geometry optimized dimers (HFh, (Hz0)2, (NH3)2, FH-OH2, HOH-FH, FH-NH3, H 2NH-FH, H20-HNH2, HOH-NH3, HCN-HF, and HzCO-HF. The results suggest that a reasonable measure of relative hydrogen bond strengths should be the intra bond, two-center, one-electron interference energy connecting the acceptor atom and donated proton. This approach views the net stabilization energy of a hydrogen bonded dimer as arising from a large energy decrease due to formation of the hydrogen bond, modified by smaller energy increases due to internal decreases in monomer bond …