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The generalized valence bond description of O2

Moss, B. J. and Bobrowicz, F. W. and Goddard, W. A., III (1975) The generalized valence bond description of O2. Journal of Chemical Physics, 63 (11). pp. 4632-4639. ISSN 0021-9606.

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Ab initio calculations using the generalized valence bond (GVB) method have been carried out for the lowest triplet and singlet states of O2 at internuclear distances (R) between 2a0 and 6a0. In contrast to other orbital descriptions, GVB leads correctly to ground state oxygen atoms as the bond length is increased to infinity. This proper behavior requires optimization of the spatial orbitals themselves and of the permutational coupling between them as well. Analysis of the results as a function of R is straightforward. Constructing a simple configuration interaction (CI) wavefunction using the GVB orbitals leads to excellent potential curves, accounting for 94% of the bond dissociation energy. The calculated adiabatic separation of the singlet and triplet states is 1.09 eV, which is 0.11 eV above the experimental Te.

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Goddard, W. A., III0000-0003-0097-5716
Additional Information:Copyright © 1975 American Institute of Physics. Partially supported by a grant (GP-40783X) from the National Science Foundation. [F.W.B. was a]National Science Foundation Trainee, 1970-71; ARCS Foundation Fellow, 1971-73; Woodrow Wilson Fellow, 1972; National Science Foundation Fellow, 1972-73. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5046.
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Issue or Number:11
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Deposited On:10 Jun 2008
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