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Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens

Naderi, Fereshteh and Veryazov, Valera LU orcid (2017) In Journal of Chemistry and Chemical Engineering 11. p.30-30
Abstract
Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C_60^(-n). Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C_120 is investigated. The calculations were performed for all possible spin states (for selected charge) and show the preference of low spin state. The energy difference between two C_60^(-3) and pairs C_60^(-1)- C_60^(-5) and C_60^(-2)- C_60^(-4) shows that the probability to create a charge alternation in fullerides is small.
Please use this url to cite or link to this publication:
author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemistry and Chemical Engineering
volume
11
pages
36 pages
publisher
David Publishing Company
ISSN
1934-7375
DOI
10.17265/1934-7375/2017.01.005
language
English
LU publication?
yes
id
2db36ba8-f3fa-4480-8c65-25cd8eedc058
date added to LUP
2019-05-22 14:14:07
date last changed
2022-12-06 02:33:34
@article{2db36ba8-f3fa-4480-8c65-25cd8eedc058,
  abstract     = {{Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C_60^(-n). Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C_120 is investigated. The calculations were performed for all possible spin states (for selected charge) and show the preference of low spin state. The energy difference between two C_60^(-3) and pairs C_60^(-1)- C_60^(-5) and C_60^(-2)- C_60^(-4) shows that the probability to create a charge alternation in fullerides is small.}},
  author       = {{Naderi, Fereshteh and Veryazov, Valera}},
  issn         = {{1934-7375}},
  language     = {{eng}},
  pages        = {{30--30}},
  publisher    = {{David Publishing Company}},
  series       = {{Journal of Chemistry and Chemical Engineering}},
  title        = {{Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens}},
  url          = {{http://dx.doi.org/10.17265/1934-7375/2017.01.005}},
  doi          = {{10.17265/1934-7375/2017.01.005}},
  volume       = {{11}},
  year         = {{2017}},
}