Calculation of the Molecular and Atomic Properties of Selected Anions in Water.
(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:
https://lup.lub.lu.se/record/1777268
- author
- Holt, Asbjörn LU ; Karlström, Gunnar LU and Hermida-Ramón, José Manuel
- organization
- publishing date
- 2011
- 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 (ACS)
- external identifiers
-
- wos:000286797700039
- pmid:21250729
- scopus:79952855292
- pmid:21250729
- ISSN
- 1520-5207
- DOI
- 10.1021/jp1107763
- 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
- e39cf3ff-8c19-47e0-a116-8ed07e9f5a1f (old id 1777268)
- date added to LUP
- 2016-04-01 14:50:43
- date last changed
- 2023-01-04 07:10:02
@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 (ACS)}}, 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}}, doi = {{10.1021/jp1107763}}, volume = {{115}}, year = {{2011}}, }