{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:41:08Z","timestamp":1760384468826,"version":"3.41.2"},"reference-count":18,"publisher":"AIP Publishing","issue":"1","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2005,7,1]]},"abstract":"<jats:p>High-level ab initio calculations have been carried out to evaluate the lifetimes of complexes formed by the association of Cu2+ to water, ammonia, and hydrogen cyanide. The corresponding binding energies were evaluated at the CCSD(T)\u22156-311+G(3df,2pd) level of theory. The potential-energy curves corresponding to their dissociation into Cu++L+ (L=H2O, NH3, and HCN) were obtained at the CCSD(T)\u22156-311+G(3df,2p) level on BHLYP\u22156-311+G(d,p) optimized geometries. Lifetimes were calculated using the exterior complex scaling and the semiclassical WKB methods. Although all the complexes investigated are thermodynamically unstable with respect to their dissociation into Cu++L+ in a typical Coulomb explosion, the activation barrier is high enough to accommodate several vibrational resonances, with very large lifetimes. As a matter of fact, if the three complexes are produced in the lowest vibrational levels, they behave as totally bound (with almost infinite lifetime) species.<\/jats:p>","DOI":"10.1063\/1.1950607","type":"journal-article","created":{"date-parts":[[2005,7,12]],"date-time":"2005-07-12T22:00:59Z","timestamp":1121205659000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["On the existence and lifetimes of Cu2+ complexes with water, ammonia, and hydrogen cyanide"],"prefix":"10.1063","volume":"123","author":[{"given":"Alicia","family":"Palacios","sequence":"first","affiliation":[{"name":"Universidad Aut\u00f3noma de Madrid Departamento de Qu\u00edmica, , Cantoblanco, C-9 E-28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"In\u00e9s","family":"Corral","sequence":"additional","affiliation":[{"name":"Universidad Aut\u00f3noma de Madrid Departamento de Qu\u00edmica, , Cantoblanco, C-9 E-28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Otilia","family":"M\u00f3","sequence":"additional","affiliation":[{"name":"Universidad Aut\u00f3noma de Madrid Departamento de Qu\u00edmica, , Cantoblanco, C-9 E-28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fernando","family":"Mart\u00edn","sequence":"additional","affiliation":[{"name":"Universidad Aut\u00f3noma de Madrid Departamento de Qu\u00edmica, , Cantoblanco, C-9 E-28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Manuel","family":"Y\u00e1\u00f1ez","sequence":"additional","affiliation":[{"name":"Universidad Aut\u00f3noma de Madrid Departamento de Qu\u00edmica, , Cantoblanco, C-9 E-28049 Madrid, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2005,7,13]]},"reference":[{"key":"2023080122481636100_c1","doi-asserted-by":"crossref","first-page":"2452","DOI":"10.1021\/ja00162a074","volume":"112","year":"1990","journal-title":"J. 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