Cao Xue

Interactions of MKrn+ (M = Cu, Ag, and Au; n = 1–3): Ab Initio Calculations

The equilibrium geometries, stabilities, and populations of the title species were investigated at the CCSD(T) level. The population analyses show covalent contribution occurs in the M–Kr bonding and the best theoretical estimate of the dissociation energies of the most stable AuKrn+ are 0.801, 1.743, and 2.193 eV. The electron correlation and relativistic effects on the interaction were investigated at the CCSD(T) level and both effects stabilize the title species.

Interaction and Electron Density Properties of MKr42+ (M = Cu, Ag and Au): ab initio Calculation

Quantum chemical calculations of the structures and stabilities of the MKr42+ series at the CCSD(T) theoretical level have been performed. The role of the interaction was investigated using the natural bond orbital (NBO), Laplacian, electron density deformation, electron localization function and reduced density gradient analysis. The results show that a covalent contribution occurs in the Kr-M2+ bonding.

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.

Theoretical treatment of (M=Cu, Ag and Au)

Quantum chemical calculations of the structure and stability of the series at the CCSD(T) theoretical level have been performed. The role of interaction is investigated using natural bond orbital (NBO) and electron density analyses. Results show that charge transfers from Ar to M2 + and covalent contributions occur in the Ar-M2+ bonding.

Ab initio study of ArnI− (n=1–6) clusters

The structures, stabilities and electron affinities (EAs) of ArnI− (n=1–6) clusters are investigated at the CCSD(T) theoretical level. In the global minimum energy structures, all the Ar atoms contact the central iodine anion directly. The electron correlation effects make the clusters more compact and stable. The calculated EAs are in agreement with the experimental results.