Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
(2008) In Chemical Physics 348(1-3). p.21-30- Abstract
- We present a combined quantum mechanics/molecular mechanics and quantum statistical investigation of the interactions between a Molecule (SO2) and an aerosol particle including rate constants for the uptake process. A coupled cluster/molecular mechanics method including explicit polarization is used along with a quantum statistical method for calculating sticking coefficients. The importance of the polarization of the classical subsystem (the aerosol particle), the size of the classical subsystem and the size of one-electron basis sets are studied. The interaction energy is divided into van der Waals, electrostatic and polarization contributions. Relevant binding sites for the evaluation of the sticking coefficient are identified. These... (More)
- We present a combined quantum mechanics/molecular mechanics and quantum statistical investigation of the interactions between a Molecule (SO2) and an aerosol particle including rate constants for the uptake process. A coupled cluster/molecular mechanics method including explicit polarization is used along with a quantum statistical method for calculating sticking coefficients. The importance of the polarization of the classical subsystem (the aerosol particle), the size of the classical subsystem and the size of one-electron basis sets are studied. The interaction energy is divided into van der Waals, electrostatic and polarization contributions. Relevant binding sites for the evaluation of the sticking coefficient are identified. These are classified into three groups according to the strength of the molecule-aerosol particle interaction energy. The identification of binding sites provides relevant information used in the quantum statistical method and thereby knowledge of the magnitude of the sticking coefficients for the different binding sites along with the total rates for the uptake processes between the aerosol particle and the SO2 molecule. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1191121
- author
- Sloth Madsen, Marianne ; Gross, Allan ; Falsig, Hanne ; Kongsted, Jacob LU ; Osted, Anders ; Mikkelsen, Kurt V and Christiansen, Ove
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- SO2, quantum mechanics/molecular mechanics, uptake coefficient
- in
- Chemical Physics
- volume
- 348
- issue
- 1-3
- pages
- 21 - 30
- publisher
- Elsevier
- external identifiers
-
- wos:000256737200003
- scopus:43849095967
- ISSN
- 0301-0104
- DOI
- 10.1016/j.chemphys.2008.02.008
- 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
- 7f97c7d6-05cd-4534-aa96-0024d311a192 (old id 1191121)
- date added to LUP
- 2016-04-01 14:35:25
- date last changed
- 2023-04-07 00:43:25
@article{7f97c7d6-05cd-4534-aa96-0024d311a192,
abstract = {{We present a combined quantum mechanics/molecular mechanics and quantum statistical investigation of the interactions between a Molecule (SO2) and an aerosol particle including rate constants for the uptake process. A coupled cluster/molecular mechanics method including explicit polarization is used along with a quantum statistical method for calculating sticking coefficients. The importance of the polarization of the classical subsystem (the aerosol particle), the size of the classical subsystem and the size of one-electron basis sets are studied. The interaction energy is divided into van der Waals, electrostatic and polarization contributions. Relevant binding sites for the evaluation of the sticking coefficient are identified. These are classified into three groups according to the strength of the molecule-aerosol particle interaction energy. The identification of binding sites provides relevant information used in the quantum statistical method and thereby knowledge of the magnitude of the sticking coefficients for the different binding sites along with the total rates for the uptake processes between the aerosol particle and the SO2 molecule.}},
author = {{Sloth Madsen, Marianne and Gross, Allan and Falsig, Hanne and Kongsted, Jacob and Osted, Anders and Mikkelsen, Kurt V and Christiansen, Ove}},
issn = {{0301-0104}},
keywords = {{SO2; quantum mechanics/molecular mechanics; uptake coefficient}},
language = {{eng}},
number = {{1-3}},
pages = {{21--30}},
publisher = {{Elsevier}},
series = {{Chemical Physics}},
title = {{Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation}},
url = {{http://dx.doi.org/10.1016/j.chemphys.2008.02.008}},
doi = {{10.1016/j.chemphys.2008.02.008}},
volume = {{348}},
year = {{2008}},
}