Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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)
Please use this url to cite or link to this publication:
author
; ; ; and
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 (ACS)
external identifiers
  • scopus:7044237445
ISSN
1520-5215
DOI
10.1021/jp049540z
language
English
LU publication?
no
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
ed9eab97-a25a-4c95-9801-3f1469f9fe41 (old id 139578)
date added to LUP
2016-04-01 15:26:43
date last changed
2022-01-28 05:21:41
@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 (ACS)}},
  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}},
  doi          = {{10.1021/jp049540z}},
  volume       = {{108}},
  year         = {{2004}},
}