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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