Nikolai S. Mosyagin, Aleksander N. Petrov, Anatoly V. Titov and Andrei V. Zaitsevskii Generalized relativistic effective core potential calculations of the adiabatic potential curve and spectroscopic constants for the ground electronic state of the Ca2 molecule International Journal of Quantum Chemistry 113
The Ca2 molecule is a difficult system for ab initio modeling due to the multiconfigurational nature of the ground state, weak interatomic interaction, and noticeable relativistic corrections. To estimate the computational accuracy of the quantum chemical methods used, the calculated results are compared with the corresponding experimental data. The potential energy curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for this molecule are obtained.
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