Electron propagator calculations on C60 and C70 photoelectron spectra

被引：18

作者：

Zakrzewski, V. G. ^{[1
]}

Dolgounitcheva, O. ^{[1
]}

Ortiza, J. V. ^{[1
]}

机构：

[1] Auburn Univ, Dept Chem & Biochem, Auburn, AL 36849 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 10期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.2976789

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vertical ionization energies of C-60 and C-70 fullerenes are calculated with semidirect implementations of electron propagator methods and a triple-zeta plus polarization basis set. These predictions are in close agreement with photoelectron spectra for final states in which the Koopmans description is qualitatively valid. Many correlation states, where the latter description fails, are predicted by methods with nondiagonal self-energies. (c) 2008 American Institute of Physics.

引用

页数：6

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