RT info:eu-repo/semantics/article
T1 Spectroscopic Parameters of HTiCN/HTiNC: New Titanium Compounds of Astrochemical Interest
A1 Redondo Cristóbal, María del Pilar
A1 Barrientos Benito, María Carmen
A1 Largo Cabrerizo, Antonio
K1 Astrochemistry
K1 Astroquímica
K1 Interstellar medium
K1 Medio interestelar
K1 Interstellar medium molecules
K1 Moleculas del medio interestelar
K1 Molecular data
K1 Datos moleculares
AB A theoretical study of the [C, Ti, H, N] isomers, which are species of possible interstellar interest, has been carried out. We have employed different ab initio and density functional theory methodologies. Eleven isomers on the singlet, triplet, and quintet potential energy surfaces (PES) are characterized. The three most stable isomers of this system are obtained on the 3A″ PES from the interaction of the titanium atom of TiH with the cyano radical, CN, giving the open chains hydrotitanium cyanide/isocyanide (HTiCN/HTiNC) and the cyclic arrangement HTi-CN. For the most stable isomers we apply a composite approach that considers the extrapolation to the complete basis set limit, relativistic, and core-valence electron correlation corrections at the coupled-cluster level, including single and double excitations and a perturbative treatment of triple excitations (CCSD(T)). The lowest-lying isomer, HTiNC, is predicted to lie about 3.67 kcal mol−1 and 3.86 kcal mol−1 below HTiCN and the cyclic structure HTi-CN, respectively. The isomerization processes between these isomers shows that the cyclic structure could easily isomerize into HTiNC (the energy barrier is estimated to be only 0.48 kcal mol−1). We report harmonic and anharmonic frequencies, infrared intensities, and rotational constants that could help in their experimentalcharacterization.
PB IOP Publishing
SN 1538-4357
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/38292
UL http://uvadoc.uva.es/handle/10324/38292
LA eng
NO The Astrophysical Journal, 2019, vol. 871, n. 2. 8 pp.
NO Producción Científica
DS UVaDOC
RD 25-abr-2024