𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Relativistic and correlated all-electron calculations on the ground and excited states of AgH and AuH

✍ Scribed by Witek, Henryk A.; Nakijima, Takahito; Hirao, Kimihiko


Book ID
121707978
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
330 KB
Volume
113
Category
Article
ISSN
0021-9606

No coin nor oath required. For personal study only.

✦ Synopsis


We report relativistic all-electron multireference based perturbation calculations on the low-lying excited states of gold and silver hydrides. For AuH, we consider all molecular states dissociating to the Au(2S)+H(2S) and Au(2D)+H(2S) atomic limits, and for AgH, the states corresponding to the Ag(2S)+H(2S),β€ˆAg(2P)+H(2S), and Ag(2D)+H(2S) dissociation channels. Spin-free relativistic effects and the correlation effects are treated on the same footing through the relativistic scheme of eliminating small components (RESC). Spin–orbit effects are included perturbatively. The calculated potential energy curves for AgH are the first reported in the literature. The computed spectroscopic properties agree well with experimental findings; however, the assignment of states does not correspond to our calculations. Therefore, we give a reinterpretation of the experimentally observed Cβ€Š1Ξ ,β€ˆaβ€Š3Ξ ,β€ˆBβ€Š1Ξ£+,β€ˆb(3Ξ”1)1,β€ˆDβ€Š1Ξ ,β€ˆc13Ξ 1, and c0(3Ξ 0) states. A labeling suggested by us is a1,β€ˆC0+,β€ˆb0βˆ’,β€ˆc2,β€ˆB3Ξ 0+,β€ˆd3Ξ 1,β€ˆe1,β€ˆf1 and g1, respectively. The spin–orbit states corresponding to Ag(2D)+H(2S) have not well defined the Ξ› and S quantum numbers, and therefore, they probably correspond to Hund’s coupling case c. For AuH, we present a comparison of the calculated potential energy curves and spectroscopic parameters with the previous configuration interaction study and the experiment.


πŸ“œ SIMILAR VOLUMES