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Charge transfer and dispersion interaction stabilization of the D2h isomer of O4

✍ Scribed by Richard D. Harcourt; Nicholas Pyper

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
152 KB
Volume
68
Category
Article
ISSN
0020-7608

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✦ Synopsis

The results of some minimal basis set valence bond calculations, with an Ε½ U . antibonding midbond molecular orbital included, are reported for the D isomer of m 2 h O . The in-plane U Β€ * excitations describe the charge transfer from each monomer, 4 m while the * Β€ excitations on each monomer partially describe the intermolecular dispersive attractions. It is found that the charge-transfer interactions by themselves are insufficient to stabilize the S s 0 spin D dimer of O relative to two O monomers 2 h 4 2

when a correction is included for basis set superposition error. The inclusion of both the charge transfer and dispersion terms yields an estimate of 14 cm y1 for the binding Ε½ . Ε½ .

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