Abstract
The computational investigations are carried out on the complexes of isothiocyanic acid (HNCS) and its derivatives with H2S through MP2/aug-cc-PVTZ//MP2/aug-cc-PVDZ level. Five, four, three and four structures are located on the potential energy surface of the HNCS‒H2S, HSCN‒ H2S, HCNS‒ H2S and HSNC‒H2S heterodimers, respectively. The calculated results reveal that the most stable heterodimers among all heterodimers obtained for the HNCS‒H2S, HSCN‒H2S, HCNS‒H2S and HSNC‒H2S systems belong to HSCN‒H2S system. Therefore, HSCN‒H2S system has a key role in the atmosphere.
GRAPHICAL ABSTRACT
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Acknowledgements
Payame Noor University is gratefully acknowledged for their financial supports.
Disclosure statement
No potential conflict of interest was reported by the author(s).