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Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model

Manuel Hermida-Ramon, Jose; Öhrn, Anders LU and Karlström, Gunnar LU (2009) In Chemical Physics 359(1-3). p.118-125
Abstract
The electronic structure of methylene peroxide is a balance between zwitterionic and biradical valence structures. In this work we study how this balance is changed by an aqueous solvent, and what effect this has on the nuclear structure. A combined quantum chemical statistical mechanical method with an explicit representation of the solvent is used. The multiconfigurational quantum chemical method used, is very similar in quality to the complete active space self-consistent-field (CASSCF) method. The optimized structure of methylene peroxide in aqueous solution is reported along with properties of the solvation such as radial distribution functions for the surrounding water. The solvent increases the contribution from the zwitterionic... (More)
The electronic structure of methylene peroxide is a balance between zwitterionic and biradical valence structures. In this work we study how this balance is changed by an aqueous solvent, and what effect this has on the nuclear structure. A combined quantum chemical statistical mechanical method with an explicit representation of the solvent is used. The multiconfigurational quantum chemical method used, is very similar in quality to the complete active space self-consistent-field (CASSCF) method. The optimized structure of methylene peroxide in aqueous solution is reported along with properties of the solvation such as radial distribution functions for the surrounding water. The solvent increases the contribution from the zwitterionic form in the wave function. Moreover the lowest energy absorption of methylene peroxide in water is computed. Our best estimate is 2.94 eV. (C) 2009 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Solvent model, Absorption spectrum, Excited states, QM/MM, Methylene peroxide, Solvation effects
in
Chemical Physics
volume
359
issue
1-3
pages
118 - 125
publisher
Elsevier
external identifiers
  • wos:000266756400018
  • scopus:65149101423
ISSN
0301-0104
DOI
10.1016/j.chemphys.2009.03.014
language
English
LU publication?
yes
id
098c78f2-d5f1-439d-bd06-c96545c092e9 (old id 1442331)
date added to LUP
2009-07-27 09:18:06
date last changed
2017-01-01 06:34:17
@article{098c78f2-d5f1-439d-bd06-c96545c092e9,
  abstract     = {The electronic structure of methylene peroxide is a balance between zwitterionic and biradical valence structures. In this work we study how this balance is changed by an aqueous solvent, and what effect this has on the nuclear structure. A combined quantum chemical statistical mechanical method with an explicit representation of the solvent is used. The multiconfigurational quantum chemical method used, is very similar in quality to the complete active space self-consistent-field (CASSCF) method. The optimized structure of methylene peroxide in aqueous solution is reported along with properties of the solvation such as radial distribution functions for the surrounding water. The solvent increases the contribution from the zwitterionic form in the wave function. Moreover the lowest energy absorption of methylene peroxide in water is computed. Our best estimate is 2.94 eV. (C) 2009 Elsevier B.V. All rights reserved.},
  author       = {Manuel Hermida-Ramon, Jose and Öhrn, Anders and Karlström, Gunnar},
  issn         = {0301-0104},
  keyword      = {Solvent model,Absorption spectrum,Excited states,QM/MM,Methylene peroxide,Solvation effects},
  language     = {eng},
  number       = {1-3},
  pages        = {118--125},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model},
  url          = {http://dx.doi.org/10.1016/j.chemphys.2009.03.014},
  volume       = {359},
  year         = {2009},
}