Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2.
The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational states of the H2 using the perturbation theory and very accurate variational wave functions obtained without assuming the Born-Oppenheimer (BO) approximation. Expansions in terms of explicitly correlated Gaussians with premultipliers in the form of even powers of the internuclear distance were used for the wave functions. With the inclusion of the two relativistic corrections to the non-BO energies the transition energies for the highest states agree more with the experimental results.
Kedziera
Dariusz
D
Department of Chemistry, Nicholas Copernicus University, ul. Gagarina 7, PL 87-100 Toruń, Poland.
Stanke
Monika
M
Bubin
Sergiy
S
Barysz
Maria
M
Adamowicz
Ludwik
L