Theoretical spectroscopic investigations of HNSq and HSNq (q= 0,+ 1,− 1) in the gas phase

مقال فى مجلة
Hochlaf, S Ben Yaghlane, N-E Jaidane, CE Cotton, JS Francisco, MM Al Mogren, Roberto Linguerri, M . 2014
نوع عمل المنشور
مقاله
وسوم
مقال
مجلة/صحيفة
The Journal of chemical physics
رقم الانشاء
140
رقم المجلد
24
الصفحات
244309
تاريخ المؤتمر
ملخص المنشورات

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