Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
(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.
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- author
- Naderi, Fereshteh and Veryazov, Valera LU
- organization
- publishing date
- 2017
- 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}}, }