Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Hege Strømsnes"'
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 106:329-338
The convergence of chemisorption energy for hydrogen and oxygen on gold clusters is studied. Two theoretical approaches have been employed; wavefunction methods at the self-consistent-field second–order Moller–Plesset level and density functional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c724f9854bf86ae57c1773490388f8d
https://doi.org/10.1007/s002140100272
https://doi.org/10.1007/s002140100272
Publikováno v:
Journal of Molecular Structure. :137-143
The dissociative chemisorption of molecular hydrogen on the gold surface, modeled by a seven atom cluster, has been studied using explicitly correlated wave functions. The spin-orbit effect on the barrier was calculated using the microscopic spin-orb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05565212a5bfc68afe2dd2a2d48cb763
https://doi.org/10.1016/s0022-2860(01)00542-7
https://doi.org/10.1016/s0022-2860(01)00542-7
Autor:
Hege Strømsnes, Sutjano Jusuf, Odd Gropen, Laurent Maron, Ulf Wahlgren, Bernd Schimmelpfennig
Publikováno v:
Chemical Physics Letters. 287:525-530
The one-center approximation has been shown to be accurate in spin-orbit calculations, and in the present study this approach is extended to the scalar relativistic case. Results obtained on the uranyl ion and on Au 2 are in agreement with fully rela
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::623065d4bf38e126fc58d744b56a55d6
https://doi.org/10.1016/s0009-2614(98)00208-5
https://doi.org/10.1016/s0009-2614(98)00208-5
Publikováno v:
Theoretica Chimica Acta. 91:109-110
Relativistic effective core potential calculations have been carried out for the reactions of Pt, Os, Ir, and Re with H2. The calculations demonstrate the importance of a singly occupied 6s orbital for forming a strong bond. Pt and Ir have low-lying
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ec93c0081b958e098fafae4b224c046d
https://doi.org/10.1007/bf01113866
https://doi.org/10.1007/bf01113866
Publikováno v:
Theoretica Chimica Acta. 91:109
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4af5ff5e609bd568f95044a76789ff7a
https://doi.org/10.1007/s002140050091
https://doi.org/10.1007/s002140050091