title: Structure and photoelectron spectral properties of I(-)·nCO2 clusters: an ab initio study.
abstract: Structures and photoelectron spectral properties of I(-)·nCO(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(-)·nCO(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.
authors.affiliation: Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai, India. akpathak@barc.gov.in
authors.forename: Arup K
authors.initials: AK
authors.lastname: Pathak
mesh_terms: D000838:Anions / Q000737:chemistry; D002245:Carbon Dioxide / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D008962:Models, Theoretical; D008968:Molecular Conformation; D013816:Thermodynamics
chemical_list: D000838:Anions; D006219:Halogens; D002245:Carbon Dioxide