Transferable pseudoclassical electrons for aufbau of atomic ions
#MMPMID24752384
Ekesan S
; Kale S
; Herzfeld J
J Comput Chem
2014[Jun]; 35
(15
): 1159-64
PMID24752384
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Generalizing the LEWIS reactive force field from electron pairs to single
electrons, we present LEWIS? in which explicit valence electrons interact with
each other and with nuclear cores via pairwise interactions. The valence
electrons are independently mobile particles, following classical equations of
motion according to potentials modified from Coulombic as required to capture
quantum characteristics. As proof of principle, the aufbau of atomic ions is
described for diverse main group elements from the first three rows of the
periodic table, using a single potential for interactions between electrons of
like spin and another for electrons of unlike spin. The electrons of each spin
are found to distribute themselves in a fashion akin to the major lobes of the
hybrid atomic orbitals, suggesting a pointillist description of the electron
density. The broader validity of the LEWIS? force field is illustrated by
predicting the vibrational frequencies of diatomic and triatomic hydrogen
species.
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