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[en] Highlights: • The potential of the Hg-CO2 complex is developed. • The method is CCSD(T). • The dynamical calculate are performed. The first ab initio potential energy surface of the Hg-CO2 complex was calculated using the single- and double-excitation coupled-cluster theory with a noniterative perturbation treatment of triple ex-citations [CCSD(T)]. The potential had a global minimum with energy −284.48 cm−1 for a T-shaped geometry with . Using the potential, the bound states for five isotopomers of Hg-CO2 complexes were calculated. The theoretical rotational spectra and molecular constants are all in good agreement with the experimental counterparts.