Electronic structure of lithiumacetylene

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.