An overview is given of the new experimental conditions that allowed to generate the short-lived species, as well as the PE spectra of the diradical (CH3)2C=NH which results from isomerization. In order to assign the PE bands, G2 and improved density functional theory (DFT) calculations are performed. The assignment of the PE spectrum is based on the Koopmans approximation to an ab initio self-consistent field calculation applying a 6-31G** basis set.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry