Calculations of hyperpolarizability of fullerene C60 anions

Mikhail Mestechkin; Gene Whyman

doi:10.1117/12.504626

Calculations of hyperpolarizability of fullerene C₆₀ anions

Mikhail Mestechkin, Gene Whyman

Department of Physics

Research output: Contribution to journal › Conference article › peer-review

5 Scopus citations

Abstract

In the framework of the semi-empirical version of TDHF approach, the spectral parameters, linear and higher polarizabilities (in particular, for THG and EFISH) are calculated for free C₆₀ molecule and crystal, and for closed-shell anions (C₆₀)^-2, (C₆₀) ^-4, (C₆₀)^-6 in fullerides. It is demonstrated that the direct calculation of polarizability for the neutral molecule in crystals and similar calculation by means of the Lorentz factors gives the equivalent results while for HP the direct calculation includes higher field effects resulting in the approximately 5% increase of HP as compared to the Lorentz type calculation.

Original language	English
Pages (from-to)	45-53
Number of pages	9
Journal	Proceedings of SPIE - The International Society for Optical Engineering
Volume	5222
DOIs	https://doi.org/10.1117/12.504626
State	Published - 2003
Event	Nanocrystals, and Organic and Hybrid Nanomaterials - San Diego, CA, United States Duration: 4 Aug 2003 → 8 Aug 2003

Keywords

Coulomb interaction
Fullerene
Hyperpolarizability
Lorentz factor
Spectral transitions

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title = "Calculations of hyperpolarizability of fullerene C60 anions",

abstract = "In the framework of the semi-empirical version of TDHF approach, the spectral parameters, linear and higher polarizabilities (in particular, for THG and EFISH) are calculated for free C60 molecule and crystal, and for closed-shell anions (C60)-2, (C60) -4, (C60)-6 in fullerides. It is demonstrated that the direct calculation of polarizability for the neutral molecule in crystals and similar calculation by means of the Lorentz factors gives the equivalent results while for HP the direct calculation includes higher field effects resulting in the approximately 5% increase of HP as compared to the Lorentz type calculation.",

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T1 - Calculations of hyperpolarizability of fullerene C60 anions

AU - Mestechkin, Mikhail

AU - Whyman, Gene

PY - 2003

Y1 - 2003

N2 - In the framework of the semi-empirical version of TDHF approach, the spectral parameters, linear and higher polarizabilities (in particular, for THG and EFISH) are calculated for free C60 molecule and crystal, and for closed-shell anions (C60)-2, (C60) -4, (C60)-6 in fullerides. It is demonstrated that the direct calculation of polarizability for the neutral molecule in crystals and similar calculation by means of the Lorentz factors gives the equivalent results while for HP the direct calculation includes higher field effects resulting in the approximately 5% increase of HP as compared to the Lorentz type calculation.

AB - In the framework of the semi-empirical version of TDHF approach, the spectral parameters, linear and higher polarizabilities (in particular, for THG and EFISH) are calculated for free C60 molecule and crystal, and for closed-shell anions (C60)-2, (C60) -4, (C60)-6 in fullerides. It is demonstrated that the direct calculation of polarizability for the neutral molecule in crystals and similar calculation by means of the Lorentz factors gives the equivalent results while for HP the direct calculation includes higher field effects resulting in the approximately 5% increase of HP as compared to the Lorentz type calculation.

KW - Coulomb interaction

KW - Fullerene

KW - Hyperpolarizability

KW - Lorentz factor

KW - Spectral transitions

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JO - Proceedings of SPIE - The International Society for Optical Engineering

JF - Proceedings of SPIE - The International Society for Optical Engineering

T2 - Nanocrystals, and Organic and Hybrid Nanomaterials

Y2 - 4 August 2003 through 8 August 2003

ER -

Calculations of hyperpolarizability of fullerene C₆₀ anions

Abstract

Keywords

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