RT info:eu-repo/semantics/article
T1 Prediction of the Spectroscopic Parameters of New Iron Compounds: Hydride of Iron Cyanide/Isocyanide, HFeCN/HFeNC
A1 Redondo Cristóbal, María del Pilar
A1 Barrientos Benito, María Carmen
A1 Largo Cabrerizo, Antonio
K1 Astroquímica
K1 Moléculas
AB Iron is the most abundant transition metal in space. Its abundance is similar to that of magnesium, and until today only, FeO and FeCN have been detected. However, magnesium-bearing compounds such as MgCN, MgNC, and HMgNC are found in IRC+10216. It seems that the hydrides of iron cyanide/isocyanide could be good candidates to be present in space. In the present work we carried out a characterization of the different minima on the quintet and triplet [C, Fe, H, N] potential energy surfaces, employing several theoretical approaches. The most stable isomers are predicted to be hydride of iron cyanide HFeCN, and isocyanide HFeNC, in their 5 states. Both isomers are found to be quasi-isoenergetics. The HFeNC isomer is predicted to lie about 0.5 kcal/mol below HFeCN. The barrier for the interconversion process is estimated to be around 6.0 kcal/mol, making this process unfeasible under low temperature conditions, such as those in the interstellar medium. Therefore, both HFeCN and HFeNC could be candidates for their detection. We report geometrical parameters, vibrational frequencies, and rotational constants that could help with their experimental characterization.
PB American Astronomical Society
SN 0004-637X
YR 2016
FD 2016
LK http://uvadoc.uva.es/handle/10324/22515
UL http://uvadoc.uva.es/handle/10324/22515
LA eng
NO The Astrophysical Journal, vol. 828, 9 p. (2016)
NO Producción Científica
DS UVaDOC
RD 19-abr-2024