{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T04:17:41Z","timestamp":1789705061847,"version":"4.0.1"},"reference-count":63,"publisher":"AIP Publishing","issue":"18","funder":[{"name":"Junta de Castilla y Leon","award":["VA077U13"],"award-info":[{"award-number":["VA077U13"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2015,5,14]]},"abstract":"<jats:p>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\u2019s 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 (1\u03a3) and hydrideisocyanidezinc HZnNC (1\u03a3), 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+ (2\u03a3) and HCNZn+ (2\u03a3).<\/jats:p>","DOI":"10.1063\/1.4919879","type":"journal-article","created":{"date-parts":[[2015,5,8]],"date-time":"2015-05-08T17:00:15Z","timestamp":1431104415000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":9,"title":["Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study"],"prefix":"10.1063","volume":"142","author":[{"given":"Pilar","family":"Redondo","sequence":"first","affiliation":[{"name":"Universidad de Valladolid Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica, Facultad de Ciencias, , 47011 Valladolid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antonio","family":"Largo","sequence":"additional","affiliation":[{"name":"Universidad de Valladolid Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica, Facultad de Ciencias, , 47011 Valladolid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u00c1lvaro","family":"Vega-Vega","sequence":"additional","affiliation":[{"name":"Universidad de Valladolid Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica, Facultad de Ciencias, , 47011 Valladolid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0078-7379","authenticated-orcid":false,"given":"Carmen","family":"Barrientos","sequence":"additional","affiliation":[{"name":"Universidad de Valladolid Departamento de Qu\u00edmica F\u00edsica y Qu\u00edmica Inorg\u00e1nica, Facultad de Ciencias, , 47011 Valladolid, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2015,5,8]]},"reference":[{"key":"2023062609345883700_c1","doi-asserted-by":"publisher","first-page":"5484","DOI":"10.1021\/ic990385q","volume":"38","year":"1999","journal-title":"Inorg. 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In Fig. S2, we present contour maps of the Laplacian distribution of the electron density for the different critical points of [C,H,N,Zn]+ isomers."},{"key":"2023062609345883700_c63","doi-asserted-by":"publisher","first-page":"10050","DOI":"10.1021\/jp903622a","volume":"113","year":"2009","journal-title":"J. Phys. Chem. 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