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Calculation of the adsorption energy of hydrogen on CR and Mo (001) surfaces by the MS X α method
Author(s) -
Brunn Wolfgang,
Fritsche Lothar,
Hermann Klaus
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080852
Subject(s) - adsorption , hydrogen , molecule , hydrogen atom , hydrogen molecule , atom (system on chip) , chemistry , atomic physics , electron , computational chemistry , physics , quantum mechanics , organic chemistry , group (periodic table) , computer science , embedded system
The adsorption of hydrogen on Cr and Mo (001) surfaces is treated within theapproximation of the surface molecule. The quantities characterizing the adsorption are obtained from the one‐electron states and the associated total energy of the HCr 5 and HMo 5 molecules as a function of the position of the hydrogen atom. The one‐electron states are calculated using the Ms X α method. The results are in fair agreement with the experiments and compare with those of other theories.