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Polarizabilities of small annulenes from Cholesky CC2 linear response theory

Garcia Cuesta, I; Pedersen, Thomas LU ; Koch, H and Sanchez de Meras, A M K (2004) In Chemical Physics Letters 390(1-3). p.170-175
Abstract
Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to compute response properties at the correlated level, the static and dynamic (at 589 nm) polarizabilities of [4n + 2]-annulenes (n = 1, 2, 3, 4) have been calculated. The results show that the perpendicular component increases along the series linearly with the number of double bonds. The in-plane static polarizability is also increasing linearly with the area of the aromatic ring in the case of the delocalized species. However, linearity is lost for the localized conformations and for the dynamic polarizability. (C) 2004 Elsevier B.V. All rights reserved.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
390
issue
1-3
pages
170 - 175
publisher
Elsevier
external identifiers
  • wos:000221628400032
  • scopus:2342505809
ISSN
0009-2614
DOI
10.1016/j.cplett.2004.04.012
language
English
LU publication?
yes
id
f2cf67f0-9ce6-4d20-b2a4-25eeead89133 (old id 139667)
date added to LUP
2007-07-17 09:19:11
date last changed
2017-01-01 06:56:42
@article{f2cf67f0-9ce6-4d20-b2a4-25eeead89133,
  abstract     = {Using recently developed algorithms based on Cholesky decomposition of two-electron integrals to compute response properties at the correlated level, the static and dynamic (at 589 nm) polarizabilities of [4n + 2]-annulenes (n = 1, 2, 3, 4) have been calculated. The results show that the perpendicular component increases along the series linearly with the number of double bonds. The in-plane static polarizability is also increasing linearly with the area of the aromatic ring in the case of the delocalized species. However, linearity is lost for the localized conformations and for the dynamic polarizability. (C) 2004 Elsevier B.V. All rights reserved.},
  author       = {Garcia Cuesta, I and Pedersen, Thomas and Koch, H and Sanchez de Meras, A M K},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {170--175},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Polarizabilities of small annulenes from Cholesky CC2 linear response theory},
  url          = {http://dx.doi.org/10.1016/j.cplett.2004.04.012},
  volume       = {390},
  year         = {2004},
}