Absolute hardness of ground and hybridised states of atoms

Sen, K. D. ; Schmidt, P. C. ; Bohm, M. C. (1985) Absolute hardness of ground and hybridised states of atoms Journal of Physics B: Atomic and Molecular Physics, 18 (3). L35-L38. ISSN 0022-3700

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Official URL: http://iopscience.iop.org/0022-3700/18/3/001

Related URL: http://dx.doi.org/10.1088/0022-3700/18/3/001


First calculations of the absolute hardness parameter eta are reported for a large number of atoms in the ground electronic state using the relativistic local density functional which includes the effects due to electron correlation. The results are found to be in excellent agreement with experimental values and are more reliable than the non-relativistic estimates available in the literature. In the cases of B, C, N, Al, Si and P atoms, empirical estimates of eta corresponding to the hybridised sp, sp2 and sp3 states are found to differ significantly from the ground-state eta values.

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