Citation
H. Stromsnes et al., Model studies of the chemisorption of hydrogen and oxygen on the Au (100) surface, THEOR CH AC, 106(5), 2001, pp. 329-338
Citations number
53
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X
→ ACNP
Volume
106
Issue
5
Year of publication
2001
Pages
329 - 338
Database
ISI
SICI code
1432-881X(200110)106:5<329:MSOTCO>2.0.ZU;2-K
Abstract
The convergence of chemisorption energy for hydrogen and oxygen on gold clu
sters is studied. Two theoretical approaches have been employed; wavefuncti
on methods at the self-consistent-field second-order Moller-Plesset level a
nd density functional theory and the two methods are compared. Relativistic
effective core potentials exploited in the former approach were developed
in this work.