Collect. Czech. Chem. Commun. 2000, 65, 1387-1393

Correlation, Relativistic and Adiabatic Corrections to the Ground State Potential Curve of the Hydrogen Molecule

Ján Micanko, Stanislav Biskupič* and Martina Bittererová

Department of Physical Chemistry, Slovak Technical University, 812 37 Bratislava, Slovak Republic


Correlation, relativistic and adiabatic corrections are computed for the electronic ground state of the hydrogen molecule for r ≤ 12 a.u. In contrast to previous calculations (based on the numerical solution of the Schrödinger equation, mainly done by Wolniewicz et al.), our results are based on the ordinary ab initio treatment using a four-component wave function with fully relativistically reoptimized basis sets and adiabatic corrections by the treatment developed in our laboratory. The calculated energies are fitted to the polynomial/exponential analytical function and the evaluated spectroscopic parameters are compared with those obtained in the same manner from the Wolniewicz data. The results presented show a good agreement with exact numerical calculations published previously.

Keywords: Relativistic corrections; Adiabatic corrections; Hydrogen; Ab initio calculations; Wave function; Potential energy curve.

References: 23 live references.