Abstract
In this work the rovibrational spectrum of the HCS+ molecular cation is revisited through high-level electronic structure and variational rovibrational calculations. A local potential energy function is built from explicitly correlated coupled-cluster results, incorporating corrections for core-valence, scalar relativistic and higher-order excitation effects. The computed spectroscopic parameters, based on variational calculations with Watson’s isomorphic Hamiltonian for linear molecules lead to a nearly perfect agreement with experimentally reported values (Rosenbaum et al., 1989). Furthermore, the documented Fermi resonance within the (0,00,1)/(0,20,0) and (1,00,1)/(1,20,0) pairs of states is clarified. Based on a newly developed electric dipole moment function transition dipole moments of fundamental transitions are predicted for the most important isotopologues.
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