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The origin of anomalous bond dissociation energies of V+ (H2)n clusters

✍ Scribed by J. Niu; B.K. Rao; S.N. Khanna; P. Jena

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
628 KB
Volume
230
Category
Article
ISSN
0009-2614

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✦ Synopsis

The bond dissociation energy defined as the energy gain in adding a Hz molecule to a Vt (Hz)n cluster exhibits an anomalous pattern. Instead of decreasing as a function of n, as is the case in Co+ (II,), clusters, it increases as the number of H2 Iigands increases from 5 to 6. To understand the origin of this anomaly we have calculated the equilibrium geometries and energetics of V+(H21n( 1 <n d 6) clusters using the ab initio self-consistent field molecular orbital theory and the quantum chemical method.

The anomaly is found to have a structural origin and is not due to a change in the spin state as has been otherwise suggested.

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