Advanced

Calculation of the Molecular and Atomic Properties of Selected Anions in Water.

Holt, Asbjörn LU ; Karlström, Gunnar LU and Hermida-Ramón, José Manuel (2011) In The Journal of Physical Chemistry Part B 115(5). p.1098-1104
Abstract
The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in water using a combined quantum chemical statistical mechanics simulation model that explicitly takes into account the Pauli repulsion as well as the electrostatic coupling between the QM system and the classical surroundings. It is shown that the surrounding molecules significantly reduce both the polarizability and the size of the anions. For the formate ions, local properties have been computed.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
115
issue
5
pages
1098 - 1104
publisher
The American Chemical Society
external identifiers
  • wos:000286797700039
  • pmid:21250729
  • scopus:79952855292
ISSN
1520-5207
DOI
10.1021/jp1107763
language
English
LU publication?
yes
id
e39cf3ff-8c19-47e0-a116-8ed07e9f5a1f (old id 1777268)
date added to LUP
2011-02-10 17:07:08
date last changed
2017-01-01 06:28:00
@article{e39cf3ff-8c19-47e0-a116-8ed07e9f5a1f,
  abstract     = {The polarizability and other properties have been studied for F(-), Cl(-), Br(-), and HCOO(-) in water using a combined quantum chemical statistical mechanics simulation model that explicitly takes into account the Pauli repulsion as well as the electrostatic coupling between the QM system and the classical surroundings. It is shown that the surrounding molecules significantly reduce both the polarizability and the size of the anions. For the formate ions, local properties have been computed.},
  author       = {Holt, Asbjörn and Karlström, Gunnar and Hermida-Ramón, José Manuel},
  issn         = {1520-5207},
  language     = {eng},
  number       = {5},
  pages        = {1098--1104},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Calculation of the Molecular and Atomic Properties of Selected Anions in Water.},
  url          = {http://dx.doi.org/10.1021/jp1107763},
  volume       = {115},
  year         = {2011},
}