(Q62131289)

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Density functional theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: effect of molecular symmetry and size on Raman intensities

scientific article published in May 2001

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title

Density functional theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: effect of molecular symmetry and size on Raman intensities (English)

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main subject

density functional theory

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based on heuristic

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polycyclic aromatic hydrocarbons

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M. Rigolio

1

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C. Castiglioni

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2

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G. Zerbi

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3

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F. Negri

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4

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publication date

May 2001

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published in

Journal of Molecular Structure

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volume

563-564

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page(s)

79-87

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cites work

Interpretation of Raman spectra of disordered and amorphous carbon

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https://api.crossref.org/works/10.1016%2FS0022-2860%2800%2900953-4

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7 January 2021

Density-functional exchange-energy approximation with correct asymptotic behavior

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https://api.crossref.org/works/10.1016%2FS0022-2860%2800%2900953-4

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7 January 2021

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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https://api.crossref.org/works/10.1016%2FS0022-2860%2800%2900953-4

retrieved

7 January 2021

Origin of the D line in the Raman spectrum of graphite: A study based on Raman frequencies and intensities of polycyclic aromatic hydrocarbon molecules

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https://api.crossref.org/works/10.1016%2FS0022-2860%2800%2900953-4

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7 January 2021

Identifiers

DOI

10.1016/S0022-2860(00)00953-4

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(Q62131289)

Density functional theory prediction of the vibrational spectra of polycyclic aromatic hydrocarbons: effect of molecular symmetry and size on Raman intensities

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