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

被引：10
|
作者：
Li Xin-Ying [1 ]
Cao Xue [1 ]
机构：
[1] Henan Univ, Sch Phys & Elect, Kaifeng 475004, Peoples R China
来源：
PHYSICAL REVIEW A | 2008年 / 77卷 / 02期
关键词：
MICROWAVE-SPECTRA; ELECTRON-CORRELATION; HYPERFINE CONSTANTS; MOLECULAR-PROPERTIES; TRANSITION-ELEMENTS; CHEMICAL-BONDS; XENON; AR; PSEUDOPOTENTIALS; KR;
D O I：
10.1103/PhysRevA.77.022508
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
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 AuXe2+, respectively. The Cu and Ag are weakly bonded to Xe compared to Au.
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页数：5
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