Theoretical study of hyperpolarizabilities of aminobenzodifuranone
Source abstract
Abstract
Abstract The static and frequency-dependent first- ( β ) and second-order ( γ ) hyperpolarizability of aminobenzodifuranone (in the gas phase and in aqueous solvent) have been investigated through the semi-empirical GRINDOL molecular orbital method. The sum-over-states (SOS) and finite-field (FF) formalism was used to calculate individual components of the β and γ tensors. The solvent effect was included via quantum-mechanical Langevin dipoles/Monte Carlo (QM/LD/MC) approach.
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Research context
OpenAlex topics: Nonlinear Optical Materials Research · Solid-state spectroscopy and crystallography · Electron Spin Resonance Studies
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References (24)
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