Electronic Structure of Lithiumacetylene
- 1 March 1968
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 48 (5) , 2012-2016
- https://doi.org/10.1063/1.1669007
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 fluoroacetylene 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.Keywords
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