Abstract
The equilibrium geometries and the vibrational frequencies of M 2Te (M=Cu,Ag,Au) systems were calculated at HF, second- to fourth-order Møller–Plesset perturbation theory (MP2, MP3, MP4), and coupled cluster methods (CCSD, CCSD(T)) levels, and using relativistic and non-relativistic pseudopotentials for Au 2Te. The calculated geometries indicated that the species has a bent structure of about 70° angle. Electron correlation corrections on the bond angle are very significant, in general, angles M–Te–M are reduced from 90° to 70°, and on the bond length are small. The property of the electron correlation is analyzed, it seems to be explained in terms of a tangential force. Relativistic effects significantly shorten the bond length of Au 2Te. Comparing Au 2Te with Cu 2Te and Ag 2Te, it could be predicted that the Au 2Te is relatively stable.
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