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Valence and Rydberg states of protonated formaldehyde


Antol, Ivana; Eckert-Maksić, Mirjana; Mueller, Thomas; Dallos, Michal; Lischka, Hans
Valence and Rydberg states of protonated formaldehyde // Chemical Physics Letters, 374 (2003), 5-6; 587-593 (međunarodna recenzija, članak, znanstveni)


Naslov
Valence and Rydberg states of protonated formaldehyde

Autori
Antol, Ivana ; Eckert-Maksić, Mirjana ; Mueller, Thomas ; Dallos, Michal ; Lischka, Hans

Izvornik
Chemical Physics Letters (0009-2614) 374 (2003), 5-6; 587-593

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

Ključne riječi
Valence and Rydberg

Sažetak
MR-CISD and MR-CISD+Q calculations have been performed for the vertical excitations of protonated formaldehyde in comparison to formaldehyde. Singlet and triplet states have been investigated. A comparison between these two molecules shows that for protonated formaldehyde the Rydberg states are shifted to higher energies by several eV. This fact is discussed in terms of the Rydberg formula with respect to the two lowest vertical ionization energies of protonated formaldehyde. Thus, for protonated formaldehyde the pi-pi* valence state is energetically the second lowest state at 9.80 eV, about 1.50 eV below the first Rydberg n-3s state. This finding is in strong contrast to the case of formaldehyde where the pi-pi* state is immersed in a bulk of Rydberg states.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekt / tema
0098056

Ustanove
Institut "Ruđer Bošković", Zagreb

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