MOLECULAR STRUCTURES OF MONOMERİC AND DIMERIC GOLD TRIBROMIDE AT EQUILIBRIUM

Abstract

The molecular structures of gold tribromide (AuBr₃ and Au₂Br₆) in monomeric and dimeric forms have been determined using quantum chemical calculations and electron-scattering experiments. The ground state structure of monomeric gold tribromide has been shown to have C_2v symmetry rather than a T-shaped structure with one short and two longer Au-Br bonds, in accordance with the first rule of the Jahn-Teller effect. In this study, we calculated the equilibrium molecular structures of AuBr₃ and Au₂Br₆ using the interionic force model. The results we obtained for bond lengths and bond angles in the equilibrium structure were compared with quantum chemical calculation results and values ​​measured in electron-scattering experiments. The results obtained can be considered appropriate. Interatomic pair interactions are defined by the parameters specified in the interionic force model we present. The molecular structure, bond length, and bond angle results we obtained using the Interionic Force Model parameters are in agreement with the theoretical B3LYP, MP2 and CCSD(T) results.

Keywords: Monomeric  gold  tribromide,  dimeric  gold  tribromide, interionic force model, molecular structure.

B3LYP: Becke's three-parameter   hybrid  method  with  the LYP ( Lee, Yang, and  Parr ) correlation  functional, MP: Correlated calculation at the Möller-Plesset level, MP2: MP Calculation truncated at second order, CCSD: Coupled cluster singles and doubles,  CCSD(T):  As  above, including triple excitations configuration interaction.

DOI: 10.7176/JNSR/17-1-07

Publication date: June 28^th 2025