THE OUTER VALENCE IONIZATION ENERGIES OF THIAZYL CYANIDE

We present a theoretical ab initio investigation of the low-energy val ence Photo Electron (PE) spectrum of NSCN, a novel thiazyl compound re cently synthetized, by using many-body post-SCF electronic structure m ethods. To account for correlation and relaxation effects neglected wi thin the Koopmanns' theorem approximation, we used the SAC/SAC-C.I. th eory in calculating the lon;est ionization energies. Correlation effec ts are quite important to reliably understand the recorded PE intensit y of NSCN. We are able to propose a different assignment of the entire outer valence PE spectrum of NSCN which seems more consistent and in better agreement with the experiment. We also discuss similarities and differences in the ionization energies of NSCN and closely related mo lecules (cyanogen and thiazyl halides).