The potential energy curve of the ground electronic state of H2 has been calculated using valence internally contracted multireference configuration interaction calculations and augmented correlation consistent basis sets(aug-cc-pV6Z). These give bond dissociation energy De = 4.7446 eV, which is very close to other theoretical values in the literature. The ab initio potential energies have been fitted to analytical potential energy function (APEF) using a 5-parameter Murrell-Sorbie potential energy function. Based on the APEF, we have calculated the spectroscopic parameters of the state and compared with the experimental data available at present.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Physical and Theoretical Chemistry