skip to main content

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

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.
Authors:
;  [1]
  1. School of Physics and Electronics, Henan University, Kaifeng 475004 (China)
Publication Date:
OSTI Identifier:
21140481
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 77; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevA.77.022508; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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