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Ionization Energies of Acridine, Phenazine, and Diazaphenanthrenes
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Section:Abstract
Ab initio electron propagator calculations on the lowest vertical ionization energies of acridine, phenazine, and five diazaphenanthrene isomers have been performed with the partial third order and outer valence Green's function approximations of electron propagator theory. Agreement with photoelectron spectra is very close, enabling the clarification of previous assignments. Numerous misorderings of final states from Koopmans's theorem are revealed. With the present approximations, Feynman−Dyson amplitudes are equivalent to canonical molecular orbitals. Plots of these one-electron functions aid in the interpretation of the spectra by revealing patterns of localization. Many final-state holes exhibit considerable mixing between nitrogen, lone-pair hybrids, and σ-bonding lobes.
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This article has been cited by 3 ACS Journal articles (3 most recent appear below).
Ionization Energies and Dyson Orbitals of Cytosine and 1-Methylcytosine
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O. Dolgounitcheva, V. G. Zakrzewski, and J. V. OrtizThe Journal of Physical Chemistry A2003 107 (6), 822-828Electron propagator methods are applied to the vertical ionization energies of the five most stable tautomers of cytosine and to two oxo forms of 1-methylcytosine. For both molecules, there are several isomers within a few kcal/mol of each other. ...
Ionization Energies and Dyson Orbitals of Thymine and Other Methylated Uracils†
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O. Dolgounitcheva, V. G. Zakrzewski, and J. V. OrtizThe Journal of Physical Chemistry A2002 106 (36), 8411-8416Electron propagator methods are applied to the calculation of photoelectron spectra of thymine and other C- and N-methylated uracils. The Partial Third-Order electron propagator method is used. Excellent agreement with existing experimental spectra is ...
Electron Propagator Theory of Guanine and Its Cations: Tautomerism and Photoelectron Spectra
O. Dolgounitcheva, V. G. Zakrzewski, and J. V. OrtizJournal of the American Chemical Society2000 122 (49), 12304-12309Electron Propagator Theory of Guanine and Its Cations: Tautomerism and Photoelectron Spectra
O. Dolgounitcheva, V. G. Zakrzewski, and J. V. OrtizJournal of the American Chemical Society2000 122 (49), 12304-12309Electron propagator methods are applied to the ionization energies of the five most stable tautomers of guanine. Excellent agreement with gas-phase photoelectron spectra is obtained for the amino-oxo form of 7H-guanine. According to ionization energy ...
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History
- Published In Issue November 06, 1997
- Received June 11, 1997
Revised August 22, 1997
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