Abstract
A molecular
valence-electron-only model potential (VEOMP) method is proposed in which the
core-valence interpenetration term is replaced by an exponential screening
function and the core-valence orthogonality is represented by a pseudopotential
term in which the required parametrization is minimized without compromising
the effectiveness of the method. This model has been incorporated in the
GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G
minimum basis sets, are reported for the orbital energies and equilibrium bond
lengths of the ground states of N2, PN and P2.
Cited by
20 articles.
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