Theoretical study of Pt-Ng and Ng-Pt-Ng (Ng=Ar,Kr,Xe) |
| |
Authors: | Ono Yuriko Taketsugu Tetsuya Noro Takeshi |
| |
Affiliation: | Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan. |
| |
Abstract: | We have investigated the binding of noble-gas (Ng) atoms (Ng=Ar,Kr,Xe) with Pt atom by the ab initio coupled-cluster CCSD(T) method, taking into account the relativistic effects. It is shown that two Ng atoms can bind with Pt atom in linear geometry in the singlet lowest state where the second Ng atom attaches to Pt with the larger binding energy than the first Ng atom. The binding energy is evaluated as 8.2, 17.9, and 33.4 kcal/mol for Ar-Pt-Ar, Kr-Pt-Kr, and Xe-Pt-Xe, respectively, relative to the triplet ground state of the dissociation limit Pt ((3)D)+2Ng. The present results indicate that these Ng-Pt-Ng compounds are possible new gas-phase or matrix species. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|