Abstract
Ž . ABSTRACT: Continuous degeneracy of sets of localized Hartree]Fock orbitals LMOs Ž . can occur only if an occupied set of degenerate canonical orbitals CMOs is mixed with other orbitals by the unitary localization transformation. Accordingly, at the nonrelativistic level, systems with electronic charge distribution of the following symmetries will not qualify: C ; C , C , C ; C , C , D ; D . Among the remaining systems, continuous 1 s i 2 2 h 2 v 2 2 h Ž . degeneracy of LMO sets will occur if some linear combinations of integrals vanish: this will also not be the case for systems of C ; C , D symmetry; for systems of higher 3 3v 3 symmetry, it will depend on which ones of the different degenerate and nondegenerate CMO species are occupied. If the number of atomic or bond density maxima matches the number of occupied orbitals, then the LMOs are uniquely fixed and do not show continuous degeneracy. Q 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 428]433, 2000
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
