Abstract
Bader analysis of HnX was performed using densities generated by second-order one electron Douglas-Kroll-Hess (DKH) Hamiltonian RCCSD(T)//aug-cc-pVTZ level of theory for the 2p, 3p and 4p subshells, and by DKH Hamiltonian RCCSD(T)//aug-cc-pVTZ-PP for the 5p and 6p subshells. The partial charges of hydrogen atoms are closely related to the original definition of electronegativity. Direct computational results of hydrogen partial charges were tabulated in a table and compared to the Pauling electronegativity scale as well as other electronegativity scales. A strong correlation between these different scales and the computational results for hydrogen partial charges was found.
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