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• W2087978488 abstract "Abstract Two geometric forms of the ethylene complex with an alkali atom are studied by ab initio methods. The lowest bound state of LiC 2 H 4 belongs to the B 2 point-group symmetry in the pyramidal conformer lying 0.20 eV higher than the dissociation asymptote into the ground state, while it is A 2 in the planar conformer lying 0.20 eV higher than the former state. The 1 2 A 2 state is more ionic than the 1 2 B 2 state with the effective metal charges of 0.62 and 0.47, respectively. We give here the potential energy surfaces, the electronic structures and spectroscopic properties of LiC 2 H 4 , NaC 2 H 4 and KC 2 H 4 ." @default.
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• W2087978488 date "2010-03-01" @default.
• W2087978488 modified "2023-09-25" @default.
• W2087978488 title "Planar and pyramidal conformers of the alkali–ethylene complexes" @default.
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• W2087978488 doi "https://doi.org/10.1016/j.cplett.2010.01.064" @default.
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