Abstract
The spin multiplicity effects on the second hyperpolarizability (γ) are investigated for a small-size open-shell neutral conjugated model, the C5H7 radical, in the doublet, quartet, and sextet states by using several ab initio molecular orbital and density functional theory methods. The spatial contributions of total, α- and β-electrons to γ are examined to characterize the spin polarization and electron correlation effects on γ. It turns out that the second hyperpolarizability increases with the spin multiplicity, suggesting the interest of designing spin-enhanced nonlinear optical (NLO) systems based on open-shell neutral organic compounds, which also present the possibility of spin control of the NLO properties.
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.
