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

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• 作者：Valdé ; s ; Á ; lvaro ; Prosmiti ; Rita ; Villarreal ; Pablo ; Delgado-Barrio ; Gerardo
• 刊名：Chemical Physics Letters
• 出版年：2003
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：July 3, 2003
• 卷：375
• 期：3-4
• 页码：328-336
• 文件大小：237 K

摘要

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=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