Geometries of simple polyatomic molecules from KRHF calculations

Geometries of simple polyatomic molecules from KRHF calculations 

Spinor populations and M-H (M= Tl, Pb) bond lengths (in bohr) for thallium and lead hydrides, obtained from AREP-HF and REP-KRHF calculations. For each molecule, first (second) row refers to AREP (REP) results. 

Atomization energies (AE) of thalliiun and lead hydrides from HF and KRHF calculations. Units are in eV. 

Orbital (spinor) energies from AREP-HF (REP-KRHF) calculations at the optimized geometries, and ionization potentials from photoelectron spectroscopy for methyl halides and carbon tetrahalides. Units are in eV, and the degeneracy number is set in parenthesis. 

In the following we discuss two-component REP calculations performed for diatomic molecules containing p-block elements of the 6th and 7th period in 

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