Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution
(2007) In Theoretical Chemistry Accounts 117(3). p.441-449- Abstract
- A simulation of the n -> pi* absorption and the pi -> n fluorescence of acetone in aqueous solution is reported. The model has an explicit solvent representation with an effective ab initio treatment of the solute. The model attempts to balance quantum chemistry, intermolecular interactions and statistical thermodynamics. It includes a non-electrostatic perturbation on the solute which models the solute-solvent exchange repulsion and the restriction put on the electronic structure of the solute by the antisymmetry to the solvent. The solvent shift to the absorption transition is found to be between 0.16 and 0.21 eV; the shift to the fluorescence transition is found to be between 0.02 and 0.05 eV. The simulation supports the... (More)
- A simulation of the n -> pi* absorption and the pi -> n fluorescence of acetone in aqueous solution is reported. The model has an explicit solvent representation with an effective ab initio treatment of the solute. The model attempts to balance quantum chemistry, intermolecular interactions and statistical thermodynamics. It includes a non-electrostatic perturbation on the solute which models the solute-solvent exchange repulsion and the restriction put on the electronic structure of the solute by the antisymmetry to the solvent. The solvent shift to the absorption transition is found to be between 0.16 and 0.21 eV; the shift to the fluorescence transition is found to be between 0.02 and 0.05 eV. The simulation supports the conclusion that the first peak in the fluorescence spectrum of acetone is from a single molecule in equilibrium with the solvent, not from an excimer. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/670939
- author
- Öhrn, Anders LU and Karlström, Gunnar LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- excited state, Pauli repulsion, acetone, explicit solvent model
- in
- Theoretical Chemistry Accounts
- volume
- 117
- issue
- 3
- pages
- 441 - 449
- publisher
- Springer
- external identifiers
-
- wos:000244691700010
- scopus:33847702528
- ISSN
- 1432-881X
- DOI
- 10.1007/s00214-006-0172-7
- 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
- 86e557fa-fc6d-4e5a-8bf9-ec702fe9ba39 (old id 670939)
- date added to LUP
- 2016-04-01 15:28:08
- date last changed
- 2023-04-07 11:10:57
@article{86e557fa-fc6d-4e5a-8bf9-ec702fe9ba39,
abstract = {{A simulation of the n -> pi* absorption and the pi -> n fluorescence of acetone in aqueous solution is reported. The model has an explicit solvent representation with an effective ab initio treatment of the solute. The model attempts to balance quantum chemistry, intermolecular interactions and statistical thermodynamics. It includes a non-electrostatic perturbation on the solute which models the solute-solvent exchange repulsion and the restriction put on the electronic structure of the solute by the antisymmetry to the solvent. The solvent shift to the absorption transition is found to be between 0.16 and 0.21 eV; the shift to the fluorescence transition is found to be between 0.02 and 0.05 eV. The simulation supports the conclusion that the first peak in the fluorescence spectrum of acetone is from a single molecule in equilibrium with the solvent, not from an excimer.}},
author = {{Öhrn, Anders and Karlström, Gunnar}},
issn = {{1432-881X}},
keywords = {{excited state; Pauli repulsion; acetone; explicit solvent model}},
language = {{eng}},
number = {{3}},
pages = {{441--449}},
publisher = {{Springer}},
series = {{Theoretical Chemistry Accounts}},
title = {{Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution}},
url = {{http://dx.doi.org/10.1007/s00214-006-0172-7}},
doi = {{10.1007/s00214-006-0172-7}},
volume = {{117}},
year = {{2007}},
}