MP2 correlation effects upon the electronic and vibrational properties of polyyne

Tina D. Poulsen; Kurt V. Mikkelsen; Joseph G. Fripiat; Denis Jacquemin; Benoît Champagne

doi:10.1063/1.1353550

MP2 correlation effects upon the electronic and vibrational properties of polyyne

Tina D. Poulsen, Kurt V. Mikkelsen, Joseph G. Fripiat, Denis Jacquemin, Benoît Champagne

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

The influence of including electron correlation on structural and electronic properties for a prototype infinite π-conjugated system was studied using the MP2 scheme. The equilibrium geometry, the energy band gap, force constants, and vibrational frequencies were successfully taken into account. Further, it was shown that electron correlation corrections at the MP2 level have a large impact on these properties.

langue originale	Anglais
Pages (de - à)	5917-5922
Nombre de pages	6
journal	The journal of chemical physics
Volume	114
Numéro de publication	13
Les DOIs	https://doi.org/10.1063/1.1353550
Etat de la publication	Publié - 1 avr. 2001

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10.1063/1.1353550

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title = "MP2 correlation effects upon the electronic and vibrational properties of polyyne",

abstract = "The influence of including electron correlation on structural and electronic properties for a prototype infinite π-conjugated system was studied using the MP2 scheme. The equilibrium geometry, the energy band gap, force constants, and vibrational frequencies were successfully taken into account. Further, it was shown that electron correlation corrections at the MP2 level have a large impact on these properties.",

author = "Poulsen, {Tina D.} and Mikkelsen, {Kurt V.} and Fripiat, {Joseph G.} and Denis Jacquemin and Beno{\^i}t Champagne",

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AU - Mikkelsen, Kurt V.

AU - Fripiat, Joseph G.

AU - Jacquemin, Denis

AU - Champagne, Benoît

PY - 2001/4/1

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AB - The influence of including electron correlation on structural and electronic properties for a prototype infinite π-conjugated system was studied using the MP2 scheme. The equilibrium geometry, the energy band gap, force constants, and vibrational frequencies were successfully taken into account. Further, it was shown that electron correlation corrections at the MP2 level have a large impact on these properties.

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SN - 0021-9606

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JO - The journal of chemical physics

JF - The journal of chemical physics

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MP2 correlation effects upon the electronic and vibrational properties of polyyne

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