Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

H. Fukui; Y. Inoue; R. Kishi; Y. Shigeta; M. Nakano; Benoît Champagne

doi:10.1016/j.cplett.2011.12.033

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

H. Fukui, Y. Inoue, R. Kishi, Y. Shigeta, M. Nakano, Benoît Champagne

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

3 Téléchargements (Pure)

Résumé

The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.

langue originale	Anglais
Pages (de - à)	60-64
Nombre de pages	5
journal	Chemical Physics Letters
Volume	523
Les DOIs	https://doi.org/10.1016/j.cplett.2011.12.033
Etat de la publication	Publié - 27 janv. 2012

Accès au document

10.1016/j.cplett.2011.12.033

Autres fichiers et liens

Link to publication in Scopus

Document sous embargo

CPL_523_60_64_2012_
Version finale publiée, 376 KB

TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN
BONIFAZI, D. (Responsable du Projet), CHAMPAGNE, B. (Co-investigateur), FORENSI, S. (Chercheur), SEGERIE, A. (Chercheur) & Melinte, S. (Co-investigateur)
1/09/09 → 31/08/14
Projet: Recherche
Systèmes supramoléculaires fonctionnels (PAI P6/27)
Champagne, B. (Responsable du Projet), Wouters, J. (Responsable du Projet), BOTEK, E. (Chercheur), DE WERGIFOSSE, M. (Chercheur), GUTHMULLER, J. (Chercheur), Liegeois, V. (Chercheur), NORBERG, B. (Technicien), Plaquet, A. (Chercheur), STAELENS, N. (Chercheur) & Vercauteren, D. (Co-investigateur)
1/01/07 → 31/12/11
Projet: Recherche

Plateforme Technologique Calcul Intensif
Champagne, B. (!!Manager)
Plateforme technologique Calcul intensif
Equipement/installations: Plateforme technolgique

Contient cette citation

@article{8e4609c340ba47eb9d75799b7725814a,

title = "Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems",

abstract = "The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.",

author = "H. Fukui and Y. Inoue and R. Kishi and Y. Shigeta and M. Nakano and Beno{\^i}t Champagne",

year = "2012",

month = jan,

day = "27",

doi = "10.1016/j.cplett.2011.12.033",

language = "English",

volume = "523",

pages = "60--64",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

AU - Fukui, H.

AU - Inoue, Y.

AU - Kishi, R.

AU - Shigeta, Y.

AU - Nakano, M.

AU - Champagne, Benoît

PY - 2012/1/27

Y1 - 2012/1/27

N2 - The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.

AB - The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.

UR - http://www.scopus.com/inward/record.url?scp=84855885202&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.12.033

DO - 10.1016/j.cplett.2011.12.033

M3 - Article

AN - SCOPUS:84855885202

SN - 0009-2614

VL - 523

SP - 60

EP - 64

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

Résumé

Accès au document

Autres fichiers et liens

Document sous embargo

Empreinte digitale

Projets

TINTIN - ARC 09/14-23: Molecular TINkertoys for OpToelectronics and SpINtronics - TINTIN

Systèmes supramoléculaires fonctionnels (PAI P6/27)

Équipement

Plateforme Technologique Calcul Intensif

Contient cette citation