Complexes of an argon atom with the linear anions HCC− and HC4−: results of coupled cluster calculations

✍ Scribed by P. Botschwina; R. Oswald

• Book ID: 104108395
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 347 KB
• Volume: 377
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)01123-0

✦ Synopsis

Large-scale coupled cluster calculations have been carried out for the complexes of an argon atom with the linear anions HCC À and HC À 4 . In both cases, almost T-shaped structures are energetically favoured. Their equilibrium dissociation energies (D e ) are predicted to be 501(5) and 507(5) cm À1 , respectively. In contrast to the isoelectronic neutral systems Ar + HCN and Ar + HC 3 N, no energy minima are found for the Ôhydrogen-bondedÕ configurations. While the complex Ar Á Á Á HCC À is rather flexible, Ar Á Á Á HC À 4 appears to be fairly rigid, quite similar to isoelectronic Ar Á Á Á HC 3 N or Ar Á Á Á HC 4 H.