The nature of binding in the ground state of the scandium dimer |
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Authors: | U Miranda I G Kaplan |
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Institution: | 1.Instituto de Investigaciones en Materiales, Universidad Nacional
Autónoma de México,México D.F.,México |
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Abstract: | For the study of the nature of binding in the Sc2 dimer, the ground state,
X5Σ
u
–, was calculated by
the valence multireference configuration interaction method with single and double
excitations plus Davidson correction, MRCISD (+Q), at the complete basis set (CBS) limit.
The employment of the C2v
symmetry group, allowed us to obtain
the Sc atoms in different states at the dissociation limit. From the Mulliken population
analysis and comparison with atomic energies follows that in the ground state
Sc2 dissociates on one Sc in the ground state and the other in the second
excited quartet state, 4F
u
. The spectroscopic
parameters of the ground potential curve, obtained at the valence MRCISD (+Q)/CBS level,
are: R
e
= 5.20 bohr,
D
e
= 50.37 kcal/mol, and
ω
e
= 234.5 cm-1. The obtained
value for the harmonic frequency agrees very well with the experimental one,
ω
e
= 239.9 cm-1. The
dissociation energy with reference to the dissociation on two Sc in the ground states was
estimated as D
e
= 9.98 kcal/mol. In contrast
with many other studied transition-metal dimers, which are attributed to the van der Waals
bonded molecules, the Sc2 dimer is stabilized by the covalent bonding on the
hybrid atomic orbitals. |
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Keywords: | |
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