EOM/propagator ionization potentials: Prediction of complete valence-shell ionization spectra using direct diagonalization期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

EOM/propagator ionization potentials: Prediction of complete valence-shell ionization spectra using direct diagonalization

Authors:	Jon Baker

Affiliation:	Department of Quantum Chemistry, Uppsala University, Box 518. S-751 20 Uppsala, Sweden

Abstract:	It is shown that the major features of complete valence-shell ionization spectra can be predicted using direct diagonalization. A comparison is made with the 2p-h Tamm-Dancoff approximation, and results are presented for the ethylene molecule using a h₃ manifold containing over 23000 operators.

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