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Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals. / Peach, Michael J. G.; Tellgren, Erik I.; Salek, Pawe et al.
In: Journal of Physical Chemistry A, Vol. 111, No. 46, 22.11.2007, p. 11930-11935.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Peach, MJG, Tellgren, EI, Salek, P, Helgaker, T & Tozer, DJ 2007, 'Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals', Journal of Physical Chemistry A, vol. 111, no. 46, pp. 11930-11935. https://doi.org/10.1021/jp0754839

APA

Peach, M. J. G., Tellgren, E. I., Salek, P., Helgaker, T., & Tozer, D. J. (2007). Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals. Journal of Physical Chemistry A, 111(46), 11930-11935. https://doi.org/10.1021/jp0754839

Vancouver

Peach MJG, Tellgren EI, Salek P, Helgaker T, Tozer DJ. Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals. Journal of Physical Chemistry A. 2007 Nov 22;111(46):11930-11935. doi: 10.1021/jp0754839

Author

Peach, Michael J. G. ; Tellgren, Erik I. ; Salek, Pawe et al. / Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 46. pp. 11930-11935.

Bibtex

@article{32186bb313ea4ce2a55d83c037822667,
title = "Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals",
abstract = "The bond length alternation (BLA), the highest-occupied-lowest-unoccupied (HO-LU) orbital energy gap, and the corresponding excitation energy are determined for trans-polyacetylene (PA) and polyyne (PY) using density functional theory. Results from the Coulomb-attenuated CAM-133LYP functional are compared with those from the conventional BHHLYP and B3LYP hybrid functionals. BLA values and HO-LU gaps are determined using both finite oligomer and infinite chain calculations, subject to periodic boundary conditions. TDDFT excitation energies are determined for the oligomers. The oligomer excitation energies and HO-LU gaps are then used, in conjunction with the infinite chain HO-LU gap, to estimate the infinite chain excitation energy. Overall, BHHLYP and CAM-133LYP give BLA values and excitation energies that are larger and more accurate than those obtained using B3LYP. The results highlight the degree to which excitation energies can be approximated using the HO-LU gaps-at the infinite limit, this approximation works well for B3LYP, but not for the other functionals, where the HO-LU gap is significantly larger. The study provides further evidence for the high-quality theoretical predictions that can be obtained from the CAM-B3LYP functional.",
keywords = "BOND-LENGTH ALTERNATION, POLYACETYLENE, CHARGE-TRANSFER, CHAINS HC2NH, FAST MULTIPOLE METHOD, HARTREE-FOCK, GAS-PHASE, BAND-GAP, LOCAL-DENSITY, GAUSSIAN-ORBITALS",
author = "Peach, {Michael J. G.} and Tellgren, {Erik I.} and Pawe Salek and Trygve Helgaker and Tozer, {David J.}",
year = "2007",
month = nov,
day = "22",
doi = "10.1021/jp0754839",
language = "English",
volume = "111",
pages = "11930--11935",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "46",

}

RIS

TY - JOUR

T1 - Structural and electronic properties of polvacetylene and polyyne from hybrid and coulomb-attenuated density functionals

AU - Peach, Michael J. G.

AU - Tellgren, Erik I.

AU - Salek, Pawe

AU - Helgaker, Trygve

AU - Tozer, David J.

PY - 2007/11/22

Y1 - 2007/11/22

N2 - The bond length alternation (BLA), the highest-occupied-lowest-unoccupied (HO-LU) orbital energy gap, and the corresponding excitation energy are determined for trans-polyacetylene (PA) and polyyne (PY) using density functional theory. Results from the Coulomb-attenuated CAM-133LYP functional are compared with those from the conventional BHHLYP and B3LYP hybrid functionals. BLA values and HO-LU gaps are determined using both finite oligomer and infinite chain calculations, subject to periodic boundary conditions. TDDFT excitation energies are determined for the oligomers. The oligomer excitation energies and HO-LU gaps are then used, in conjunction with the infinite chain HO-LU gap, to estimate the infinite chain excitation energy. Overall, BHHLYP and CAM-133LYP give BLA values and excitation energies that are larger and more accurate than those obtained using B3LYP. The results highlight the degree to which excitation energies can be approximated using the HO-LU gaps-at the infinite limit, this approximation works well for B3LYP, but not for the other functionals, where the HO-LU gap is significantly larger. The study provides further evidence for the high-quality theoretical predictions that can be obtained from the CAM-B3LYP functional.

AB - The bond length alternation (BLA), the highest-occupied-lowest-unoccupied (HO-LU) orbital energy gap, and the corresponding excitation energy are determined for trans-polyacetylene (PA) and polyyne (PY) using density functional theory. Results from the Coulomb-attenuated CAM-133LYP functional are compared with those from the conventional BHHLYP and B3LYP hybrid functionals. BLA values and HO-LU gaps are determined using both finite oligomer and infinite chain calculations, subject to periodic boundary conditions. TDDFT excitation energies are determined for the oligomers. The oligomer excitation energies and HO-LU gaps are then used, in conjunction with the infinite chain HO-LU gap, to estimate the infinite chain excitation energy. Overall, BHHLYP and CAM-133LYP give BLA values and excitation energies that are larger and more accurate than those obtained using B3LYP. The results highlight the degree to which excitation energies can be approximated using the HO-LU gaps-at the infinite limit, this approximation works well for B3LYP, but not for the other functionals, where the HO-LU gap is significantly larger. The study provides further evidence for the high-quality theoretical predictions that can be obtained from the CAM-B3LYP functional.

KW - BOND-LENGTH ALTERNATION

KW - POLYACETYLENE

KW - CHARGE-TRANSFER

KW - CHAINS HC2NH

KW - FAST MULTIPOLE METHOD

KW - HARTREE-FOCK

KW - GAS-PHASE

KW - BAND-GAP

KW - LOCAL-DENSITY

KW - GAUSSIAN-ORBITALS

U2 - 10.1021/jp0754839

DO - 10.1021/jp0754839

M3 - Journal article

VL - 111

SP - 11930

EP - 11935

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 46

ER -