The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study
(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:
https://lup.lub.lu.se/record/139578
- author
- Kongsted, Jacob LU ; Osted, A ; Pedersen, Thomas LU ; Mikkelsen, K V and Christiansen, Ove LU
- publishing date
- 2004
- 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}}, }