Electron Propagator Calculations on the Ground and Excited States of C_(60)~?

V. G. Zakrzewski; O. Dolgounitcheva; J. V. Ortiz

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Electron Propagator Calculations on the Ground and Excited States of C_(60)~?

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Electron propagator calculations in two approximations--the third-order algebraic, diagrammatic construction and the outer valence Green’s function (OVGF)--have been performed on the vertical electron affinities of C_(60) and the vertical electron detachment energies of several states of C_(60)~? with a variety of basis sets. These calculations predict bound ~2T_(1u) and ~2T_(1g) anions, but fail to produce ~2T_(2u) or ~2H_g anionic states that are more stable than ground-state C_(60). The electron affinity for the ~2A_g state is close to zero, but no definitive result on its sign has been obtained. This state may be a resonance or marginally bound anion. The OVGF prediction for the vertical electron detachment energy of ~2T_(1u) C_(60)~?, 2.63 eV, is in excellent agreement with recent anion photoelectron spectra.

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第35期|7424-7429|共6页
作者
V. G. Zakrzewski; O. Dolgounitcheva; J. V. Ortiz;
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作者单位

Department of Chemistry and Biochemistry Auburn University Auburn Alabama 36849?5312, United States;

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正文语种英语
中图分类物理化学（理论化学）、化学物理学;
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Electron; Propagator; Calculations;

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Electron Propagator Calculations on the Ground and Excited States of C_(60)~?

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