Abstract:The thionitroxyl radical (H2NS) isomers are characterized using advanced ab initio methodologies. Computations are done using standard and explicitly correlated coupled cluster, CASSCF and MRCI approaches in conjunction with large basis sets, extrapolated to the complete basis set (CBS) limit. The lowest electronic states of different isomers are mapped along the stretching coordinates, thereby confirming the existence of the four already known ground state structures, namely H2NS, H2SN, cis-HNSH and trans-HNS… Show more
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