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The 2Π gN [ABSTRACT FROM AUTHOR]

The optimized geometry, dipole moment, and HOMO-LUMO gap for three monoethynylpyridines and six diethynylpyridines have been computed using DFT/B3LYP/6-311++g(3df,3p) level of theory, and the first 11 vertical ionization energies and electron affinity of these compounds have been calculated using various electron propagator decouplings. The outer valence Green's function approximant of the electron propagator theory offers closest agreement with experimental photoelectron spectrum, and the results for structural suitability, dipole moment, HOMO-LUMO gap, ionization energies, and electron affinity indicate that 2-ethynylpyridine among monoethynylpyridines and 2,6-diethynylpyridine among diethynylpyridines may be useful precursors for the preparation of conducting polymers. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 112:426-439, 2012 [ABSTRACT FROM AUTHOR]

For the MP2/6-311++g(2df,p) optimized geometry of all the 14 adenine tautomers, the first three vertical ionization energies have been calculated using several electron propagator decouplings. The corresponding Dyson orbitals provide detailed insight into the role of structural variations in different adenine tautomers. Changes in the electron binding energies and the corresponding Dyson orbital amplitudes have been correlated with tautomeric proton shifts and changes in conjugation patterns. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 [ABSTRACT FROM AUTHOR]

The structural features of vibrational excitation cross-sections in resonant e-H2 scattering have been investigated using a time dependent wave packet approach and a local complex potential to describe the 2Σu+ H2- anion. An analysis of the partial contributions to the vibrational excitation cross-sections reveals that all features of the excitation profile result from simple interference between bound vibrational levels of H2 and H2-. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [ABSTRACT FROM AUTHOR]