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 › peer-review

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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title = "π Electron calculations for predicting non-linear optical properties of molecules",

abstract = "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.",

author = "D. Li and Marks, {Tobin J} and Ratner, {Mark A}",

year = "1986",

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T1 - π Electron calculations for predicting non-linear optical properties of molecules

AU - Li, D.

AU - Marks, Tobin J

AU - Ratner, Mark A

PY - 1986

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N2 - 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.

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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DO - 10.1016/0009-2614(86)87168-8

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

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ER -

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

Abstract

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