Complexes of an argon atom with linear cations: results of coupled cluster calculations

✍ Scribed by P. Botschwina; R. Oswald

• Book ID: 104151736
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 276 KB
• Volume: 222
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1016/s0022-2852(02)00062-0

✦ Synopsis

Large-scale coupled cluster calculations have been carried out for complexes between an argon atom and four different linear cations (HCNH þ , HC 3 NH þ , HCCH þ , and HC 4 H þ ). The two former closed-shell species have hydrogen-bonded linear forms, with nitrogen acting as proton donor, as the energetically most stable isomers. Their dissociation energies (D 0 ) are predicted to be 1261 and 1051 cm À1 , respectively. For Ar Á Á Á HCCH þ , the T-form with 2 A 1 symmetry is the absolute energy minimum of the potential energy surface, lying 1228 cm À1 below the fragments at infinite separation. Ar Á Á Á HC 4 H þ has a dissociation energy less than half as large and slightly prefers the linear structure. Various spectroscopic properties are predicted for the closed-shell complexes under investigation.