Abstract
We present a Hartree–Fock method which gives the molecular orbitals (MOs) of a single determinant wave function consisting of a restricted part (one orbital assigned to each pair of spin-up and spin-down electrons) and an unrestricted part (different orbitals for different spins). The MOs of the restricted part transform as irreducible representations of the point group of the molecule, whereas those of the unrestricted part may be symmetry broken. A modified coupling operator formalism is used for the determination of the MOs which result from different Fock operators for the closed shell orbitals (restricted part) and for the spin-up and spin-down orbitals of the unrestricted part. The method is illustrated by considering the symmetry breaking in the conjugated π system of short-chain radical intermediates formed in the course of the solid state polymerization reaction of diacteylene crystals.
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.
