Ab initio potential energy surfaces of HCS+: A study of the ground and the low-lying excited electronic states

•New ab initio ground and the low-lying excited electronic states potential energy surfaces have been computed for HCS+ system using the MRCI/aug-cc-pVQZ method.•Ground state potential energy surface has been analytically fitted using inverse power series method.•Multipolar expansion potentials show high anisotropy in the ground state surface.

Three dimensional ab initio potential energy surfaces (PESs) have been computed for the ground state and low-lying excited states of HCS+ molecular ion using the internally contracted multi-reference (single and double) configuration interaction and augmented correlation consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis sets. Ground state global PES is analyzed as dissociation of molecular ion into H + CS+. The ground state PES (H + CS+) has been fitted by the inverse power series expansion function. The anisotropy of the surface has been analyzed in terms of the multipolar expansion coefficients for the rigid-rotor surface. The surface will be useful for detailed understanding of collision dynamics in terms of ro-vibrational cross sections and rate coefficients.

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