Ab initio study of MXe(n)(+) (M=Cu, Ag, and Au; n=1,2)

作者：Li Xin Ying^*; Cao Xue

来源：Physical Review A, 2008, 77(2): 022508.

DOI：10.1103/PhysRevA.77.022508

The equilibrium geometries, vibrational frequencies, dissociation energies, and populations of the title species were studied at Hartree-Fock (HF), second-order Moller-Plesset (MP2), and coupled-cluster singles-doubles (triples) [CCSD(T)] levels. The electron correlation effects and relativistic effects on the geometry and stability were investigated at the CCSD(T) level. Both effects stabilize title species. The populations analyses show that M-Xe bonding is dominated by electrostatic interactions and the best theoretical estimate of the dissociation energies are 1.104 and 2.260 eV for AuXe(+) and AuXe(2)(+), respectively. The Cu and Ag are weakly bonded to Xe compared to Au.

• 出版日期2008-2
• 单位河南大学