Pyridine-cyanoanthracene bonded exciplex

Iria Bolaño, Fereshteh Naderi, Valera Veryazov

Forskningsoutput: Kapitel i bok/rapport/Conference proceedingKonferenspaper i proceedingPeer review

Sammanfattning

Exiplexes are a special kind of molecular complexes, which exist only due to a weak bond in an excited state. The theoretical description of these complexes requires the usage of multiconfigurational theory (CASSCF or RASSCF) followed by second order of perturbation theory. Formation of exiplex complex from pyridine and cyano-anthracene has been studied.

Originalspråkengelska
Titel på värdpublikationProceedings of the International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019
RedaktörerTheodore E. Simos, Zacharoula Kalogiratou, Theodore Monovasilis
FörlagAmerican Institute of Physics (AIP)
ISBN (elektroniskt)9780735419339
DOI
StatusPublished - 2019 dec. 10
EvenemangInternational Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019 - Rhodes, Grekland
Varaktighet: 2019 maj 12019 maj 5

Publikationsserier

NamnAIP Conference Proceedings
Volym2186
ISSN (tryckt)0094-243X
ISSN (elektroniskt)1551-7616

Konferens

KonferensInternational Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019
Land/TerritoriumGrekland
OrtRhodes
Period2019/05/012019/05/05

Ämnesklassifikation (UKÄ)

  • Teoretisk kemi (Här ingår: Beräkningskemi)

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