Abstract
The slopes of the orbital energy curves in a Walsh diagram can be accounted for by the bonding behavior of the canonical molecular orbitals. The canonical molecular orbital can be characterized by decomposing it into the localized bond orbital components. The orbital energy of the canonical molecular orbital can also be decomposed into the orbital energies of the bond orbital components. For AH 2 and AH 3 systems, the p-content can account for the slopes of the bond orbitals for the lone pair ( n z ) and the directed bond ( σ AH ) types. The valence canonical molecular orbitals of a 1 species are the mixtures of n z and σ AH components. The positive slope of the a 1 type highest occupied molecular orbital is accounted for by the strong interaction between the two bond orbital components.
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.
