Pregled bibliografske jedinice broj: 618529
Photodeactivation paths in norbornadiene
Photodeactivation paths in norbornadiene // Journal of computational chemistry, 34 (2013), 17; 1439-1445 doi:10.1002/jcc.23270 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 618529 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
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
Projekti:
098-0982933-2920 - Organski i bioorganski procesi u osnovnom i elektronski pobuđenim stanjima (Maksić, Mirjana, MZOS ) ( CroRIS)
098-0982933-2932 - Broenstedove i Lewisove kiseline i baze u kemiji i biokemiji (Vianello, Robert, MZOS ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb
Profili:
Ivana Antol
(autor)
Citiraj ovu publikaciju:
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