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- W2508619514 abstract "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 , 0 0 , 1 ) / ( 0 , 2 0 , 0 ) and ( 1 , 0 0 , 1 ) / ( 1 , 2 0 , 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." @default.
- W2508619514 created "2016-09-16" @default.
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- W2508619514 date "2016-12-01" @default.
- W2508619514 modified "2023-10-16" @default.
- W2508619514 title "High-level theoretical rovibrational spectroscopy of HCS+ isotopologues" @default.
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- W2508619514 doi "https://doi.org/10.1016/j.jms.2016.08.010" @default.
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