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Full-Text Articles in Physical Sciences and Mathematics
Comparison Of Methods For Calculating The Properties Of Intramolecular Hydrogen Bonds. Excited State Proton Transfer, T. Kar, Steve Scheiner, M. Cuma
Comparison Of Methods For Calculating The Properties Of Intramolecular Hydrogen Bonds. Excited State Proton Transfer, T. Kar, Steve Scheiner, M. Cuma
Steve Scheiner
A series of molecules related to malonaldehyde, containing an intramolecular H-bond, are used as the testbed for a variety of levels of ab initio calculation. Of particular interest are the excitation energies of the first set of valence excited states, nπ∗ and ππ∗, both singlet and triplet, as well as the energetics of proton transfer in each state. Taking coupled cluster results as a point of reference, configuration interaction-singles–second-order Møller–Plesset (CIS–MP2) excitation energies are too large, as are CIS to a lesser extent, although these approaches successfully reproduce the order of the various states. The …
Comparison Of Methods For Calculating The Properties Of Intramolecular Hydrogen Bonds. Excited State Proton Transfer, T. Kar, Steve Scheiner, M. Cuma
Comparison Of Methods For Calculating The Properties Of Intramolecular Hydrogen Bonds. Excited State Proton Transfer, T. Kar, Steve Scheiner, M. Cuma
Chemistry and Biochemistry Faculty Publications
A series of molecules related to malonaldehyde, containing an intramolecular H-bond, are used as the testbed for a variety of levels of ab initio calculation. Of particular interest are the excitation energies of the first set of valence excited states, nπ∗ and ππ∗, both singlet and triplet, as well as the energetics of proton transfer in each state. Taking coupled cluster results as a point of reference, configuration interaction-singles–second-order Møller–Plesset (CIS–MP2) excitation energies are too large, as are CIS to a lesser extent, although these approaches successfully reproduce the order of the various states. The …