Theoretical spectroscopic investigations of HNSq and HSNq (q= 0,+ 1,− 1) in the gas phase
Journal Article
Hochlaf, S Ben Yaghlane, N-E Jaidane, CE Cotton, JS Francisco, MM Al Mogren, Roberto Linguerri, M . 2014
Publication Work Type:
مقاله
Magazine \ Newspaper:
The Journal of chemical physics
Issue Number:
140
Volume Number:
24
Pages:
244309
Publication Abstract:
We performed accurate ab initio investigations of the geometric parameters and the
vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and
cations. We used standard and explicitly correlated coupled cluster approaches in
connection with large basis sets. At the highest levels of description, we show that results
nicely approach those obtained at the complete basis set limit. Moreover, we generated the
three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the ...
Total citations
Cited by 11