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Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

Hanson-Heine, Magnus W D

The Journal of chemical physics, 2015-10, Vol.143 (16), p.164104-164104 [Periódico revisado por pares]

United States: American Institute of Physics

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  • Título:
    Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates
  • Autor: Hanson-Heine, Magnus W D
  • Assuntos: Anharmonicity ; Correlation ; COUPLING ; Coupling (molecular) ; ELECTRON CORRELATION ; Field theory ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; Mathematical analysis ; MOLECULES ; Physics ; SELF-CONSISTENT FIELD
  • É parte de: The Journal of chemical physics, 2015-10, Vol.143 (16), p.164104-164104
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach is found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.
  • Editor: United States: American Institute of Physics
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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