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Accurate MRCI study of ground-state N2H2 potential energy surface
Autorzy
Rok wydania
2006
Czasopismo
Numer woluminu
424
Strony
46-53
DOI
10.1016/j.cplett.2006.04.073
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Extensive ab initio calculations have been performed to determine the energy, geometry and vibrational frequencies of all stationary points of the N2H2 ground-state potential energy surface. The geometries of trans-, cis- and iso-minima as well as transition states are reported at the MCSCF/aug-cc-pVQZ level, while the relative energetics is established by single point MRCI/aug-cc-pVQZ calculations including the Davidson size-consistency correction. The data is useful for modeling a single-sheeted global potential energy surface for the title system.
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2006.04.073
Strona internetowa wydawcy
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