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Photodeactivation paths in norbornadiene


Antol, Ivana
Photodeactivation paths in norbornadiene // Journal of computational chemistry, 34 (2013), 17; 1439-1445 doi:10.1002/jcc.23270 (međunarodna recenzija, članak, znanstveni)


Naslov
Photodeactivation paths in norbornadiene

Autori
Antol, Ivana

Izvornik
Journal of computational chemistry (0192-8651) 34 (2013), 17; 1439-1445

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Conical intersection; excited states; multireference calculations; norbornadiene; photochemistry

Sažetak
The first high level ab initio quantum-chemical calculations of potential energy surfaces for low-lying singlet excited states of norbornadiene in the gas phase are presented. The optimization of the stationary points (minima and conical intersections) and the recalculation of the energies were performed using the multireference configuration interaction with singles (MR-CIS) and the multiconfigurational second-order perturbation (CASPT2) methods, respectively. It was shown that the crossing between valence V2 and Rydberg R1 states close to the FC point permits an easy population switch between these states. Also, a new deactivation path in which the doubly excited state with (pi3)2 configuration (DE) has a prominent role in photodeactivation from the R1 state due to the R1/DE and the DE/V1 conical intersections very close to the R1 and DE minima, respectively, was proposed. Subsequent deactivation from the V1 to the ground state goes through an Olivucci-Robb-type conical intersection that adopts a rhombic distorted geometry. The deactivation path has negligible barriers thereby making ultrafast radiationless decay to the ground state possible.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Mirjana Maksić, )
098-0982933-2932 - Broenstedove i Lewisove kiseline i baze u kemiji i biokemiji (Robert Vianello, )

Ustanove
Institut "Ruđer Bošković", Zagreb

Autor s matičnim brojem:
Ivana Antol, (232913)

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


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