The He I photoelectron spectra of the molecules (CH3)nY(NCX)4-n (Y = C, Si and X = O, S and Se) have been recorded and analysed on the basis of ab initio Hartree-Fock SCF calculations. Optimized geometries for the molecules with n = 3 were obtained. The pseudolinear behaviour and its effect on the photoelectron spectra was investigated. The inclusion of correlation in the calculations is important to predict the geometry of these molecules correctly.
|Number of pages||6|
|Journal||Journal of the Chemical Society, Faraday Transactions|
|Publication status||Published - Dec 1 1991|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry