π Electron calculations for predicting non-linear optical properties of molecules

D. Li; Tobin J Marks; Mark A Ratner

doi:10.1016/0009-2614(86)87168-8

π Electron calculations for predicting non-linear optical properties of molecules

D. Li, Tobin J Marks, Mark A Ratner

Northwestern University

Research output: Contribution to journal › Article

72 Citations (Scopus)

Abstract

The vector (observable) part of the hyperpolarizability tensor for frequency doubling, β_vec( -2ω; ω, ω), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experiment both for fairly strong and for quite weak optical non-linearity. Thus PPP-type calculations should be useful in understanding π electron molecular non-linear optical properties.

Original language	English
Pages (from-to)	370-375
Number of pages	6
Journal	Chemical Physics Letters
Volume	131
Issue number	4-5
DOIs	https://doi.org/10.1016/0009-2614(86)87168-8
Publication status	Published - 1986

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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Li, D., Marks, T. J., & Ratner, M. A. (1986). π Electron calculations for predicting non-linear optical properties of molecules. Chemical Physics Letters, 131(4-5), 370-375. https://doi.org/10.1016/0009-2614(86)87168-8

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AU - Ratner, Mark A

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AB - The vector (observable) part of the hyperpolarizability tensor for frequency doubling, βvec( -2ω; ω, ω), is calculated using perturbation theory and the PPP model Hamiltonian. Calculations for a dozen representative molecules show that this method yields results in excellent agreement with experiment both for fairly strong and for quite weak optical non-linearity. Thus PPP-type calculations should be useful in understanding π electron molecular non-linear optical properties.

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