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

Journal Article · Fri Feb 15 00:00:00 EST 2008 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.77.022508· OSTI ID:21140481

Xinying, Li; Xue, Cao ^[1]

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1. School of Physics and Electronics, Henan University, Kaifeng 475004 (China)

The equilibrium geometries, vibrational frequencies, dissociation energies, and populations of the title species were studied at Hartree-Fock (HF), second-order Moeller-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{sup +} and AuXe{sub 2}{sup +}, respectively. The Cu and Ag are weakly bonded to Xe compared to Au.

• OSTI ID: 21140481
• Journal Information: Physical Review. A, Vol. 77, Issue 2; Other Information: DOI: 10.1103/PhysRevA.77.022508; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BONDING
CHEMICAL BONDS
COPPER COMPOUNDS
CORRECTIONS
DISSOCIATION ENERGY
ELECTRON CORRELATION
EQUILIBRIUM
EV RANGE
GOLD COMPOUNDS
HARTREE-FOCK METHOD
INTERACTIONS
MOLECULAR IONS
MOLECULAR STRUCTURE
PERTURBATION THEORY
RELATIVISTIC RANGE
SILVER COMPOUNDS
STABILITY
VIBRATIONAL STATES
XENON COMPOUNDS