Photoionization and density functional theory study of clusters of acetone containing an alkali metal atom, M((CH3)2CO)n (M=Li, Na): Intracluster electron transfer from metal to acetone in 1:1 complexes

Hironori Tsunoyama, Keijiro Ohshimo, Yoshihiro Yamakita, Fuminori Misaizu, Koichi Ohno

研究成果: Article査読

12 被引用数 (Scopus)

抄録

Ionization threshold energies of clusters of Li and Na atoms solvated by acetone have been determined by laser photoionization. The thresholds for 1:1 complexes agree well with calculated adiabatic ionization potentials based on density functional theory. The structures and charge distributions obtained from the calculation show that electron transfer from the alkali atom to acetone occurs more efficiently in Li((CH3)2CO) than in Na((CH3)2CO). This difference in the extent of electron transfer can be understood by a consideration of the orbital overlap between the metal np and O2p orbitals and the sp hybridization on the alkali atom.

本文言語English
ページ(範囲)442-448
ページ数7
ジャーナルChemical Physics Letters
316
5-6
DOI
出版ステータスPublished - 2000 1 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

フィンガープリント 「Photoionization and density functional theory study of clusters of acetone containing an alkali metal atom, M((CH<sub>3</sub>)<sub>2</sub>CO)<sub>n</sub> (M=Li, Na): Intracluster electron transfer from metal to acetone in 1:1 complexes」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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