Potential energy curves of the gold dimer

Authors
Citation
Ad. Smirnov, Potential energy curves of the gold dimer, RUSS J PH C, 74(10), 2000, pp. 1655-1659
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
74
Issue
10
Year of publication
2000
Pages
1655 - 1659
Database
ISI
SICI code
0036-0244(200010)74:10<1655:PECOTG>2.0.ZU;2-Y
Abstract
Potential energy curves were constructed for the ground (XOg+) and excited (AO(u)(+) and BOu+) electronic states of gold dimer. Each potential energy curve was approximated by three functions: the lower portion, by perturbed Morse oscillator function; the middle portion, by the Rydberg-Klein-Ries po tential energy curve; and the portion corresponding to large nuclear spacin gs, by the van der Waals function. The reliability of the potential energy curves was checked by comparing the experimental molecular constants and th e constants calculated with the use of the wave function obtained by solvin g the radial wave equation.