Abstract
The equilibrium properties and potential energy curves of the ground electronic state of CaF have been calculated using the Brueckner Doubles calculation with a triples contribution added [BD(T)] and the gradient-corrected density functional theory with three-parameter exact exchange mixing (B3LYP) method, with 6-311+G*, 6-311+G(2df,2pd) and 6-311+G(3df,3pd) basis sets. All the computational PECs are fitted to analytical potential energy functions using Murrell–Sorbie, Huxley and Tang–Toennies potentials. Based on this, the spectroscopic parameters are calculated, and then compared with some other theoretical and experimental data.
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