Volume 41, Number 6, March II 1998
|Page(s)||611 - 616|
|Section||Atomic, molecular and optical physics|
|Published online||01 September 2002|
The outer valence ionization energies of thiazyl cyanide
Dipartimento di Fisica, INFM and INFN, Università di Catania,
Corso Italia 57, I-95129 Catania, Italy
2 Department of Syntheyic and Biological Chemistry, Faculty of Engineering, Kyoto University, Sakyo-ku, Kyoto 606-01, Japan
3 Institute for Fundamental Chemistry - 34-4 Takano-Nishihiraki-cho, Sakyo-ku, Kyoto 606-01, Japan
Accepted: 22 January 1998
We present a theoretical ab initio investigation of the low-energy valence Photo Electron (PE) spectrum of NSCN, a novel thiazyl compound recently synthetized, by using many-body post-SCF electronic structure methods. To account for correlation and relaxation effects neglected within the Koopmanns' theorem approximation, we used the SAC/SAC-C.I. theory in calculating the lowest ionization energies. Correlation effects are quite important to reliably understand the recorded PE intensity 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 molecules (cyanogen and thiazyl halides).
PACS: 31.25.Jf – Electron-correlation calculations for atoms and ions: excited states
© EDP Sciences, 1998
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.