Continuous degeneracy and energy‐localization of molecular orbitals
- 1 November 1971
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 5 (6) , 683-697
- https://doi.org/10.1002/qua.560050608
Abstract
The energy‐localization method is examined for continuous degeneracy using a grouptheoretic approach. Conditions for the degenerate orbitals are obtained and an enumeration of symmetry groups where continuous degeneracy may occur is given. It is found that the orbitals may be equivalent under operations not contained in the total symmetry group. An alternative explanation for the free rotation of the lone pairs in F2 is offered.Keywords
This publication has 18 references indexed in Scilit:
- Energy localization of approximate molecular orbitalsJournal of the American Chemical Society, 1969
- Localized Orbitals for Polyatomic Molecules. I. The Transferability of the C–H Bond in Saturated MoleculesThe Journal of Chemical Physics, 1969
- Localized Orbital Description of the C–O Bond in KeteneThe Journal of Chemical Physics, 1969
- Localized Bonds in SCF Wavefunctions for Polyatomic Molecules. I. DiboraneThe Journal of Chemical Physics, 1969
- Self-Consistent-Field Molecular Orbital Theory of the Chemical Bond. II. The Carbon–Hydrogen Bond of MethaneThe Journal of Chemical Physics, 1969
- Self-Consistent-Field Molecular Orbital Theory of the Chemical Bond. I. Formal TheoryThe Journal of Chemical Physics, 1969
- Local orbital guide to allowed interconversions of C4H7+ ionsJournal of the American Chemical Society, 1969
- Localized Orbitals for NH3, C2H4, and C2H2The Journal of Chemical Physics, 1967
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951
- Zur Deutung der Spektren mehratomiger MoleküleThe European Physical Journal A, 1933