ISSN:
1434-6079
Keywords:
31.20.Tz
;
31.30.Jr
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract We present relativistic configuration interaction calculations with the spin-free no-pair hamiltonian on the gold hydride molecule, treating the ground state as well as the eleven lowest excited states. The calculations provide a picture of the bonding in theX 1Σ+ ground state consistent with previous work on this species using four-component spinors: compared to non-relativistic calculations, the dipole moment is reduced by a factor of two, hybridization (and thus participation ofd orbitals at the bonding) is greatly enhanced, the bond length is shortened by 20 pm, and the dissociation energy is increased by 50%. Comparison of the spin-averaged potential curves of the excited states with experiment suggests a reinterpretation of theC 1Σ+ as the 0+ fine structure component of 23Π and the prediction of a weakly bound3Σ+ state with weak transitions to the ground state in the range of 2.9–3.1 eV.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01398903
