Issue |
Europhys. Lett.
Volume 41, Number 6, March II 1998
|
|
---|---|---|
Page(s) | 611 - 616 | |
Section | Atomic, molecular and optical physics | |
DOI | https://doi.org/10.1209/epl/i1998-00201-y | |
Published online | 01 September 2002 |
The outer valence ionization energies of thiazyl cyanide
1
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
Received:
19
June
1997
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
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