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

• نوع عمل المنشور: مقاله
• الوسوم: مقال
• المجلة \ الصحيفة: The Journal of chemical physics
• رقم العدد: 140
• رقم الإصدار السنوي: 24
• الصفحات: 244309

مستخلص المنشور

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