Theoretical investigation of the linear and second-order nonlinear susceptibilities of the 3-methyl-4-nitropyridine-1-oxyde (POM) crystal

Maxime Guillaume, Edith Botek, Benoît Champagne, Frédéric Castet, Laurent Ducasse

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Abstract

Semiempirical quantum chemistry techniques were used for the study of linear and second-order nonlinear optical properties of 3-methyl-4- nitropyridine-1-oxyde (POM) crystal. The polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional and three-dimensional clusters of POM were evaluated. Time-dependent Hartree-Fock approach was used to determine the static and dynamic responses in combination with semiempirical Austin model 1 Hamiltonian. Second-order MØller- Plesset perturbation theory was used for assessment of the electron correlation effects for the POM monomer and dimer. Use of a sum-over-states method to attribute the first hyperpolarizability to a charge-transfer excited state was also described.

Original languageEnglish
Pages (from-to)7390-7400
Number of pages11
JournalThe journal of chemical physics
Volume121
Issue number15
DOIs
Publication statusPublished - 15 Oct 2004

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Hamiltonians
Quantum chemistry
Electron correlations
quantum chemistry
dynamic response
Excited states
Dimers
Dynamic response
Charge transfer
Optical properties
monomers
perturbation theory
Monomers
dimers
charge transfer
magnetic permeability
optical properties
Crystals
excitation
crystals

Cite this

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abstract = "Semiempirical quantum chemistry techniques were used for the study of linear and second-order nonlinear optical properties of 3-methyl-4- nitropyridine-1-oxyde (POM) crystal. The polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional and three-dimensional clusters of POM were evaluated. Time-dependent Hartree-Fock approach was used to determine the static and dynamic responses in combination with semiempirical Austin model 1 Hamiltonian. Second-order M{\O}ller- Plesset perturbation theory was used for assessment of the electron correlation effects for the POM monomer and dimer. Use of a sum-over-states method to attribute the first hyperpolarizability to a charge-transfer excited state was also described.",
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AU - Botek, Edith

AU - Champagne, Benoît

AU - Castet, Frédéric

AU - Ducasse, Laurent

PY - 2004/10/15

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AB - Semiempirical quantum chemistry techniques were used for the study of linear and second-order nonlinear optical properties of 3-methyl-4- nitropyridine-1-oxyde (POM) crystal. The polarizability and first hyperpolarizability of increasingly large one-dimensional, two-dimensional and three-dimensional clusters of POM were evaluated. Time-dependent Hartree-Fock approach was used to determine the static and dynamic responses in combination with semiempirical Austin model 1 Hamiltonian. Second-order MØller- Plesset perturbation theory was used for assessment of the electron correlation effects for the POM monomer and dimer. Use of a sum-over-states method to attribute the first hyperpolarizability to a charge-transfer excited state was also described.

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