The generalized valence bond description of O2
Abstract
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.
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.Attached Files
Published - MOSjcp75.pdf
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Additional details
- Eprint ID
- 10792
- Resolver ID
- CaltechAUTHORS:MOSjcp75c
- Created
-
2008-06-10Created from EPrint's datestamp field
- Updated
-
2021-11-08Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 0079