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Título
Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study
Autor
Año del Documento
2015
Editorial
AIP Publishing
Descripción
Producción Científica
Documento Fuente
The Journal of Chemical Physics 142, 184301 (2015)
Abstract
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).
Palabras Clave
Isómeros
ISSN
0021-9606
Revisión por pares
SI
Patrocinador
Junta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA330U13)
Version del Editor
Propietario de los Derechos
© AIP Publishing
Idioma
eng
Derechos
openAccess
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