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The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study

Kongsted, Jacob LU ; Osted, A; Pedersen, Thomas LU ; Mikkelsen, K V and Christiansen, Ove LU (2004) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108(41). p.8624-8632
Abstract
In this article, we study the n - pi* electronic transition in aqueous microsolvated formaldehyde using the coupled cluster (CC) and coupled cluster/molecular mechanics (CC/MM) methods. The CC models used are the coupled cluster singles and doubles (CCSD) and the coupled cluster second-order approximate singles and doubles (CC2) methods. The CC/MM model includes electrostatic and mutual polarization effects on the calculated electronic excitation energies. The CC/MM shifts of the lowest electronic excitation energy compare successfully to the corresponding shifts as defined in the supermolecular approach. Finally, we include, in addition to the explicit water molecules in the supermolecular calculations, a dielectric medium to account for... (More)
In this article, we study the n - pi* electronic transition in aqueous microsolvated formaldehyde using the coupled cluster (CC) and coupled cluster/molecular mechanics (CC/MM) methods. The CC models used are the coupled cluster singles and doubles (CCSD) and the coupled cluster second-order approximate singles and doubles (CC2) methods. The CC/MM model includes electrostatic and mutual polarization effects on the calculated electronic excitation energies. The CC/MM shifts of the lowest electronic excitation energy compare successfully to the corresponding shifts as defined in the supermolecular approach. Finally, we include, in addition to the explicit water molecules in the supermolecular calculations, a dielectric medium to account for the long-range interactions. The result for the shift in electronic excitation energy compares well with both other theoretical approaches and available experimental data. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
108
issue
41
pages
8624 - 8632
publisher
The American Chemical Society
external identifiers
  • scopus:7044237445
ISSN
1520-5215
DOI
10.1021/jp049540z
language
English
LU publication?
no
id
ed9eab97-a25a-4c95-9801-3f1469f9fe41 (old id 139578)
date added to LUP
2007-07-17 11:29:06
date last changed
2017-12-10 04:25:28
@article{ed9eab97-a25a-4c95-9801-3f1469f9fe41,
  abstract     = {In this article, we study the n - pi* electronic transition in aqueous microsolvated formaldehyde using the coupled cluster (CC) and coupled cluster/molecular mechanics (CC/MM) methods. The CC models used are the coupled cluster singles and doubles (CCSD) and the coupled cluster second-order approximate singles and doubles (CC2) methods. The CC/MM model includes electrostatic and mutual polarization effects on the calculated electronic excitation energies. The CC/MM shifts of the lowest electronic excitation energy compare successfully to the corresponding shifts as defined in the supermolecular approach. Finally, we include, in addition to the explicit water molecules in the supermolecular calculations, a dielectric medium to account for the long-range interactions. The result for the shift in electronic excitation energy compares well with both other theoretical approaches and available experimental data.},
  author       = {Kongsted, Jacob and Osted, A and Pedersen, Thomas and Mikkelsen, K V and Christiansen, Ove},
  issn         = {1520-5215},
  language     = {eng},
  number       = {41},
  pages        = {8624--8632},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study},
  url          = {http://dx.doi.org/10.1021/jp049540z},
  volume       = {108},
  year         = {2004},
}