The electronic structure of methyl lithium

The results of SCF—MO calculations using a large Gaussian basis set are reported for methyl lithium CH₃Li. Particular attention is paid to obtaining chemically useful informa- tion from the wavefunction, and a comparison is made with the results recently reported for NH₃Li⁺, which is isoelectronic with CH₃Li. Significant differences in their electronic structures are evident on examining the electron density and density difference maps together with population analysis indices.