Structure and Photoelectron Spectral Properties of I−⋅nCO2 Clusters: An ab Initio Study

✍ Scribed by Dr. Arup K. Pathak

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 358 KB
• Volume: 12
• Category: Article
• ISSN: 1439-4235
• DOI: 10.1002/cphc.201100436

✦ Synopsis

Abstract

Structures and photoelectron spectral properties of I^−^⋅__n__CO~2~ (n=1–7) clusters are presented at the level of second‐order Møller–Plesset perturbation theory with relativistic corrections. Triple split‐valence 6‐311++G(d,p) basis set functions are employed herein. It is observed that the CO~2~ molecules approach the I^−^ anion from one side in all the clusters and that I^−^⋅__n__CO~2~ clusters prefer the surface structure. The calculated vertical detachment energy of these clusters is in excellent agreement with the reported experimentally measured values (within 4 %). Efforts are also made to extract vertical detachment energy of large size of clusters, including the bulk. The extracted vertical detachment energy values for larger clusters (n=8–13) by employing the microscopic theory‐based expression are also close (within 4 %) to that of the experimentally measured values.