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, B. Champagne

Résultats de recherche: Contribution à un journal/une revueArticle

3 Downloads (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 originaleAnglais
Pages (de - à)60-64
Nombre de pages5
journalChemical Physics Letters
Volume523
Les DOIs
étatPublié - 27 janv. 2012

Empreinte digitale

metal shells
Bond length
electron spin
Density functional theory
Metals
density functional theory
Electrons
metals
electrons

Citer ceci

@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 B. Champagne",
year = "2012",
month = "1",
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",

}

Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems. / Fukui, H.; Inoue, Y.; Kishi, R.; Shigeta, Y.; Nakano, M.; Champagne, B.

Dans: Chemical Physics Letters, Vol 523, 27.01.2012, p. 60-64.

Résultats de recherche: Contribution à un journal/une revueArticle

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, B.

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

VL - 523

SP - 60

EP - 64

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -