Part A
Calculate for H+, H,
H-, H-H+ (d = 1.03 A) and H-H (d = 0.74 A) the nucleus -
nucleus repulsion energy, the nucleus - electron attraction energy, the kinetic
energy of the electron and the total energy at HF/STO -5G level!
Discuss the results and find a
connection between the different energies to be considered.
Part B
Post-HF Methods - Explicit Consideration of the electron correlation:
Calculate for the H-H molecule (d = 0.74 A) the energies at HF, MP2, MP3, MP4 ab initio level as well using density functional theory at the BHLYP, B3LYP and BLYP level!
Part C
Optimize the geometry of H-H at
HF and MP2 level. Compare and discuss the geometry and energies!