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Inne
Theoretical calculation of rovibronic energy levels and anharmonic resonances in the ground X 2Π state of HCP+ and DCP+
Autorzy
Rok wydania
2002
Czasopismo
Physical Chemistry Chemical Physics
Numer woluminu
4
Strony
708-715
DOI
10.1039/b107282j
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The spin–rovibronic levels of the HCP+ radical cation and its deuteriated isotopomer in the ground X 2Π state have been studied using high-level ab initio methods followed by variational calculations on the computed potential energy surfaces. All experimental levels are reproduced within 8 cm−1 and predictions of the rovibronic levels (K ≤ 3) for energies up to 4500 cm−1 for HCP+ and 4000 cm−1 for DCP+ are provided. Anharmonic resonances are analyzed in detail and found to be more complex than previously thought.
Adres publiczny
http://dx.doi.org/10.1039/b107282j
Strona internetowa wydawcy
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