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Molecular Orbital Analysis in Evaluation of Electron-Transfer Matrix Element by Koopmans' Theory

✍ Scribed by Lu, Shen-Zhuang; Li, Xiang-Yuan; Liu, Ji-Feng


Book ID
120735479
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
129 KB
Volume
108
Category
Article
ISSN
1089-5639

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## Abstract __Ab initio__ double‐zeta quality molecular orbital calculations have been carried out on an extensive series of ten‐electron hydrides. The Edmiston–Ruedenberg energy‐localized molecular orbitals were calculated and the total molecular and localized orbital densities analyzed in terms o