Polarizabilities of small annulenes from Cholesky CC2 linear response theory
(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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https://lup.lub.lu.se/record/139667
- author
- Garcia Cuesta, I ; Pedersen, Thomas LU ; Koch, H and Sanchez de Meras, A M K
- organization
- publishing date
- 2004
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- f2cf67f0-9ce6-4d20-b2a4-25eeead89133 (old id 139667)
- date added to LUP
- 2016-04-01 16:08:15
- date last changed
- 2023-01-04 21:32:16
@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}}, doi = {{10.1016/j.cplett.2004.04.012}}, volume = {{390}}, year = {{2004}}, }