Excitation Energies and Properties of Open-Shell Singlet by Masayoshi Nakano

By Masayoshi Nakano

This short investigates the diradical personality, that's one of many ground-state chemical indices for "bond weak point" or "electron correlation" and which permits researchers to discover the origins of the electron-correlation-driven physico-chemical phenomena all for digital, optical and magnetic houses in addition to to manage them within the huge fields of physics and chemistry. It then offers the theoretical basics of flooring and excited digital constructions of symmetric and uneven open-shell molecular structures through the use of version molecular platforms. additionally, it offers the theoretical layout instructions for a brand new category of open-shell singlet molecular platforms for nonlinear optics (NLO) and singlet fission.

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Additional info for Excitation Energies and Properties of Open-Shell Singlet Molecules: Applications to a New Class of Molecules for Nonlinear Optics and Singlet Fission ... Properties of Atoms, Molecules, and Clusters)

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The second rhs, DEsðgÞ ð 1 E2g À 1 E1g Þ, DEsðuÞ ð 1 E2u À 1 E1g Þ and DET ð 3 E1u À 1 E1g Þ correspond to the excitation energies of the higher singlet state of g symmetry (two-photon allowed excited state), of the lower singlet state with u symmetry (one-photon allowed excited state), and of the triplet state with u symmetry, respectively, where DEsðuÞ and DEsðuÞ correspond to the lowest-energy peaks of the one- and two-photon absorption spectra, respectively, while DET can be obtained from phosphorescence and ESR measurement.

3a shows the diradical character dependences of the numerator  4 À Á3 liND S1g ;S1u and denominator END S1g ;S1u of Eq. 5), and cIIND iiii in the case of rK ¼ 0. In the case of y ! 25), while the denominator does infinity, which results in cIIND iiii ¼ 0 at y ¼ 0. On the other hand, in the case of y ! 1, the denominator and numerator approach a finite value and 0, À Á3 respectively, leading to cIIND iiii ! 0. Although both of the denominator END S1g ;S1u  4 À Á3 and numerator liND S1g ;S1u decrease as increasing y from 0 to 1, END S1g ;S1u  4 presents a rapid decrease in the small y region as compared to liND S1g ;S1u , which causes the enhancement of cIIND iiii in the small diradical character region.

125, 074113 (2006) Chapter 4 Diradical Character View of (Non)Linear Optical Properties Abstract In this chapter, we clarify the diradical character dependences of (hyper)polarizabilities, which are molecular origins of (non)linear optical responses, in static and resonant cases based on the diradical character dependences of excitation energies and properties of two-site symmetric and asymmetric diradical models with two electrons in two active orbitals. The analysis results highlight the differences of optical response properties between open-shell and closed-shell molecular systems, and contribute to the construction of novel molecular design guidelines for highly efficient nonlinear optical systems.

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