The Born-Oppenheimer (BO) potential energy curve, the adiabatic and the relativistic corrections for the EF state of the hydrogen molecule are calculated for the internuclear distances ranging from 0.01 to 20 bohr. 600-term variational expansions of exponentially correlated Gaussian (ECG) functions are used. The BO energies and the adiabatic corrections are more accurate than previously reported and the relativistic calculations confirm existing literature values.
Jul 30, 2014
May 23, 2014
|Exponentially Correlated Gaussian Functions in Variational Calculations. The Ef 1∑+g State of Hydrogen Molecule||Jul 30, 2014|
Komasa Jacek Cencek Wojciech, Rychlewski Jacek