# The S1/S2 exciton interaction in 2-pyridoneÂ·6-methyl-2-pyridone: Davydov splitting, vibronic coupling, and vibronic quenching

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The 3P, 1D, and 1S states of oxygen and the 4S ground state of the oxygen cation have been studied using large numerical multiconfiguration Hartreeâ€“Fock calculations with systematically increased active spaces. The nonrelativistic valence limits for the excitation energies are 1.968 and...

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Transition probabilities have been calculated for Î”n = 0 and Î”n = 1 transitions connecting the 5s2nlÂ [ npÂ (n=5-8); nfÂ (n=4-5); nhÂ (n=6-8); nkÂ (n=8)] , 5s5pnlÂ (nl=5d,6s), 5p3 and 5s2nl [ (nsÂ (n=6-8); ndÂ (n=5-8); ngÂ (n=5-6); ni (n=7-8)] and 5s5p2 configurations...

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Ground state total energies and one-electron density matrices can be calculated from contour integrals over the electron propagator. Ionization energies and corresponding Feynmanâ€“Dyson amplitudes are related simply to ground state properties. Total energy formulas derived from electron...

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The exchange energy, defined as half of the energy splitting of the gerade and ungerade states of a molecular ion, is investigated by molecular orbital calculations and by the surface integral method. Numerical results of He+2, Li+2, and Be+2 are obtained through restricted Hartreeâ€“Fock,...

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The radial behavior of the average local ionization energy I(r) has been investigated for the atoms Heâ€“Kr, using ab initio Hartreeâ€“Fock atomic wave functions. I(r) is found to decrease in a stepwise manner with the inflection points serving effectively to define boundaries between...

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The exactness of the extended Koopmansâ€™ theorem has been studied by comparing multiconfiguration Hartreeâ€“Fock calculations on Be(1S) with configuration interaction calculations on Be+(2S) performed in the same basis. The lowest ionization potentials calculated as the energy...

- A linear combination of Gaussian-type orbitals (LCGTO) XÎ± study of ferrocene: The metal-to-ring distance and ionization potentials. Rösch, N.; Jörg, H. // Journal of Chemical Physics;5/15/1986, Vol. 84 Issue 10, p5967
The metal-to-ring distance of ferrocene, Fe(C5H5)2, has been optimized using the LCGTO-XÎ± method. The resulting distance is 0.047 Ã… shorter than the experimental value of 1.65 Ã…. The corresponding symmetric stretching frequency of 331 cm-1 shows good agreement with experiment (303...

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Diracâ€“Fock and Hartreeâ€“Fock calculations have been performed for the ground state of the HO, HS, HSe, HTe, and HPo molecules. Equilibrium geometries, atomization energies, and ionization potentials, with both methods, are evaluated, compared, and discussed. Calculations on the...