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Electron propagator calculations on the adiabatic electron binding energies of C3

机译:Electron propagator calculations on the adiabatic electron binding energies of C3

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New techniques of electron propagator theory (EPT) are applied to C3, C3+, and C3minus;. Gradients of secondhyphen;order EPT ionization energies and electron affinities are combined with gradients of secondhyphen;order manyhyphen;body perturbation theory for the neutral to produce gradients of the ion total energies. Optimized geometries of the ions, vibrational frequencies, and adiabatic electron binding energies are calculated with these methods. A renormalized selfhyphen;energy is used to produce improved vertical and adiabatic ionization energies and electron affinities. For the cation, the2B2state withC2vsymmetry and the2Sgr; state withCinfin;vsymmetry are very close in energy. The optimized2Sgr;ustructure is a transition state with an imaginary frequency of sgr;usymmetry that lies 2.8 kcal/mol above the2B2state. The adiabatic ionization energy is calculated to be 11.9 eV. The anion in the2Pgr;gstate lies 1.8 eV below the neutral in these calculations.

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