CCSD(T) potential energy surface and bound rovibrational level calculations for the Ar–ICl(X) complex

✍ Scribed by Álvaro Valdés; Rita Prosmiti; Pablo Villarreal; Gerardo Delgado-Barrio

• Book ID: 104108174
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 237 KB
• Volume: 375
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)00854-6

✦ Synopsis

The intermolecular potential between Ar atom and ICl fixed at its equilibrium is determined by CCSD(T) calculations. We used effective-core potentials for iodine, augmented correlation consistent basis sets (aug-cc-pVnZ, n ¼ T,Q) for Cl and Ar atoms with an additional set of bond functions. The global potential minimum corresponds to the linear Ar-I-Cl structure with well-depth D e ¼ 328:1 cm À1 , r(ArÁ Á ÁI) ¼ 3.555

A A and k s ¼ 3:45 N m À1 , in accord with the one determined by the experiment with r(ArÁ Á ÁI) ¼ 3.576

A A and k s ¼ 3:20 N m À1 . Bound state calculations are carried out for J ¼ 0 and 1 rotational states. Accordingly, the lowest level corresponds to linear Ar-I-Cl isomers, while stable isomers are also found for T-shaped and antilinear species.