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The Journal of Chemical Physics
Paper

Electronic structure of lithiumacetylene

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Abstract

A self-consistent field wavefunction has been calculated for the lithiumacetylene molecule LiCCH, using the Linear Molecule Program of McLean and Yoshimine. Expectation values of a number of one-electron operators are presented. Electronic structures of lithiumacetylene together with acetylene and fluoro-acetylene are discussed through the results of population analysis. It is found that lithiumacetylene is a highly ionic compound and that long-range inductive effects play a major role in electronic transfers.

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The Journal of Chemical Physics

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