TY - JOUR
T1 - Photoionization and density functional theory study of clusters of acetone containing an alkali metal atom, M((CH3)2CO)n (M=Li, Na)
T2 - Intracluster electron transfer from metal to acetone in 1:1 complexes
AU - Tsunoyama, Hironori
AU - Ohshimo, Keijiro
AU - Yamakita, Yoshihiro
AU - Misaizu, Fuminori
AU - Ohno, Koichi
N1 - Funding Information:
The authors are grateful to Tetsuji Ogawa and Hideyasu Tanaka for valuable discussions. This work has been supported in part by a Grant-in-Aid for Scientific Research from the Japanese Ministry of Education, Science, Sports and Culture. The authors thank the Computer Center of the Institute for Molecular Science for provision of the NEC HSP and HPC computer. K.O. is supported by the Research Fellowship of the Japan Society for the Promotion of Science for Young Scientists. F.M. also acknowledges the financial support from the Sumitomo Foundation and Kurata Foundation.
PY - 2000/1/21
Y1 - 2000/1/21
N2 - 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.
AB - 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.
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U2 - 10.1016/S0009-2614(99)01308-1
DO - 10.1016/S0009-2614(99)01308-1
M3 - Article
AN - SCOPUS:0001297859
SN - 0009-2614
VL - 316
SP - 442
EP - 448
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -