铂-稀有气体（Ng = 氩、氪、氙）及稀有气体-铂-稀有气体体系的理论研究

Theoretical study of Pt-Ng and Ng-Pt-Ng (Ng=Ar,Kr,Xe).

作者信息

Ono Yuriko, Taketsugu Tetsuya, Noro Takeshi

机构信息

Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan.

出版信息

J Chem Phys. 2005 Nov 22;123(20):204321. doi: 10.1063/1.2130337.

DOI:10.1063/1.2130337

PMID:16351270

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.

摘要

我们采用从头算耦合簇CCSD(T)方法，并考虑相对论效应，研究了稀有气体（Ng）原子（Ng = Ar、Kr、Xe）与Pt原子的结合情况。结果表明，两个Ng原子可以在单线态最低能态下以线性几何构型与Pt原子结合，其中第二个Ng原子与Pt原子的结合能比第一个Ng原子更大。相对于解离极限Pt ((3)D)+2Ng的三重态基态，Ar-Pt-Ar、Kr-Pt-Kr和Xe-Pt-Xe的结合能分别评估为8.2、17.9和33.4 kcal/mol。目前的结果表明，这些Ng-Pt-Ng化合物可能是新的气相或基质物种。