RT info:eu-repo/semantics/article
T1 Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study
A1 Redondo Cristóbal, María del Pilar
A1 Largo Cabrerizo, Antonio
A1 Vega Vega, Álvaro
A1 Barrientos Benito, María Carmen
K1 Isómeros
AB The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader’s quantum theory of atoms in molecules.The analysis of the relative stabilities and spectroscopic parameters suggests two linear isomers of the neutral [C,H,N,Zn] composition, namely, cyanidehydridezinc HZnCN (1Σ) and hydrideisocyanidezinc HZnNC (1Σ), as possible candidates for experimental detections. For the cationic [C,H,N,Zn]+ composition, the most stable isomers are the ion-molecule complexes arising from the direct interaction of the zinc cation with either the nitrogen or carbon atom of either hydrogen cyanide or hydrogen isocyanide, namely, HCNZn+ (2Σ) and HCNZn+ (2Σ).
PB AIP Publishing
SN 0021-9606
YR 2015
FD 2015
LK http://uvadoc.uva.es/handle/10324/22512
UL http://uvadoc.uva.es/handle/10324/22512
LA eng
NO The Journal of Chemical Physics 142, 184301 (2015)
NO Producción Científica
DS UVaDOC
RD 07-ago-2024