The gold dihydride molecule, AuH2: Calculations of structure, stability, and frequencies, and the infrared spectrum in solid hydrogen

The novel AuH2 molecule is formed in solid hydrogen by reactions of excited gold atoms from laser ablation and thermal evaporation. The computed bending potential energy surfaces of three electronic states of AuH2 using CASSCF/MRSDCI methods show that there is a barrier for decomposition of the X(super 2)B(sub 2) ground state to Au((super 2)S) + H2.