The generalized relativistic effective core potential calculations of the adiabatic potential curve and spectroscopic constants for the ground electronic state of the Ca2

TL;DR

This paper uses the generalized relativistic effective core potential method combined with coupled cluster calculations to accurately determine the potential energy curve and spectroscopic constants of the Ca2 molecule's ground state, aligning well with experimental data.

Contribution

It introduces a comprehensive approach combining relativistic effective core potentials and advanced correlation methods for precise molecular property calculations.

Findings

Calculated potential energy curve and spectroscopic constants agree with experimental data.

Effective exclusion of inner core electrons simplifies calculations while maintaining accuracy.

Relativistic effects are effectively incorporated into the computational model.

Abstract

The potential curve, dissociation energy, equilibrium internuclear distance, and spectroscopic constants for the ground state of the Ca2 molecule are calculated with the help of the generalized relativistic effective core potential method which allows one to exclude the inner core electrons from the calculations and to take the relativistic effects into account effectively. Extensive generalized correlation basis sets were constructed and employed. The scalar relativistic coupled cluster method with corrections for high-order cluster amplitudes is used for the correlation treatment. The obtained results are analyzed and compared with the experimental data and corresponding all-electron results.