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Abstract 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)].… Click to show full abstract
Abstract 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 R = 6.90 a 0 . 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.
Journal Title: Chemical Physics Letters
Year Published: 2017
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