Static second hyperpolarizability of diffuse electron compound M 2 X (M = Li, na; X = H, F): Ab-initio study of basis set effect and electron correlation
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.08.026
Abstract: Abstract Present investigation reveals that diffuse electron compounds M 2 X predict large (10 6 a.u.) γ av value. The basis set dependence of γ av showed that the quality of basis function rather than… read more here.
Keywords: basis set; diffuse electron; second hyperpolarizability; basis ... See more keywords
Why lithiation results large enhancement of second hyperpolarizability of delta shaped complexes M-C2H2 (M = Be, Mg and Ca)?
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.01.055
Abstract: Abstract Lithiation of M-C2H2 results significant enhancement of second-hyperpolarizability. The negatively polarized π-surface of C2Li2 raises the molecular orbital energies which strongly favours both metal-HOMO to ligand-LUMO and ligand-HOMO to metal-LUMO charge transfer interactions. Due… read more here.
Keywords: large enhancement; lithiation results; second hyperpolarizability; enhancement second ... See more keywords
A computational study of photonic materials based on Ni bis(dithiolene) fused with benzene, possessing gigantic second hyperpolarizabilities
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Chemistry C"
DOI: 10.1039/c7tc05047j
Abstract: We propose a family of photonic materials based on nickel bis(dithiolene) [NiBDT] and benzene (B). Linear and planar oligomers of 1D and 2D polymers, together with several rich π-electron linkers (e.g. C14H8, C24H8, and C4O2H4),… read more here.
Keywords: photonic materials; second hyperpolarizability; materials based; bis dithiolene ... See more keywords