Abstract
This Letter describes the relationships between the density of effectively unpaired electrons and other tools as the cumulant of the second-order reduced density matrix and the statistical population analysis. A topological population analysis, based on the atoms in molecules (AIM) theory, is incorporated in to the framework of the density of effectively unpaired electrons. Numerical determinations are carried out within this analysis in several systems and the results are compared with those of a more traditional Mulliken approach.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.