THEORETICAL-STUDY OF THE TRANSITION-METAL ELECTRONIC-STRUCTURE EFFECTON CHARGE-TRANSFER TO CHEMISORBED HYDROGEN-ATOM, WITH DUE ALLOWANCE FOR NONORTHOGONALITY OF THE ELECTRON-WAVE FUNCTIONS OF THE METAL AND THE HYDROGEN-ATOM

Based on the Anderson model, expressions for the hydrogen chemisorptio n energy and the degree of charge transfer from transition metal to ch emisorbed hydrogen atom are derived in the ring diagram approximation; allowance is made for nonorthogonality of wave functions of the metal and hydrogen atom. The dependence of charge transfer on parameters of the transition metal electronic structure is investigated. The calcul ations resulted in the values of the hydrogen chemisorption energy cha nge and the degree of charge transfer as functions of the metal number in a period, which correlate well with the experiment. A reasonable a greement with the experiment for particular values of charge transfer during hydrogen chemisorption on a given transition metal is obtained.