A quantum mechanical study on CH₂NS⁺ family of cations, possible interstellar species

¹ Institute of Physical Chemistry, Polish Academy of Sciences, 44/52 Kasprzaka, 01-224 Warsaw, Poland ;
e-mail: marcingronowski@gmail.com; rkolos@ichf.edu.pl
² Cardinal S. Wyszyński University, Faculty of Mathematics and Natural Sciences, Wóycickiego 1/3, 01-938 Warsaw, Poland ;
e-mail: rkols@ichf.edu.pl

Abstract

It is demonstrated on quantum mechanical grounds that the dissociative recombination of HSCNH⁺ with an electron, a reaction of interest to the chemistry of molecular interstellar clouds, leads either to HSCN or to HNCS. The HSCNH⁺ cation, thus far undiscovered in space, is therefore proposed as a precursor for both neutral interstellar species, while H₂NCS⁺ (32 kJ/mol more stable than HSCNH⁺, according to our quantum-chemical calculations) can yield only HNCS. Calculations of potential energy surfaces were carried out for both cationic precursors.