Ab initio Calculations for Adsorbed State of OH Group on Ni(110) Full article
Journal |
Reaction Kinetics and Catalysis Letters
ISSN: 0133-1736 , E-ISSN: 1588-2837 |
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Output data | Year: 1991, Volume: 45, Number: 1, Pages: 61-66 Pages count : 6 DOI: 10.1007/BF02078609 | ||||
Tags | Physical Chemistry; Catalysis; Vibrational Frequency; Energy Calculation; Adsorbed State | ||||
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Abstract:
Ab initio quantum-chemical calculations of OH radical adsorption on Ni(110) have been carried out in cluster approximations. It is shown that unlike energy calculations of adsorbed complexes, their vibrational frequencies must be calculated with taking into account 3d orbitals of Ni.
Проведен неэмпирический квантовохимический расчет адсорбции радикала OH на Ni(110) в кластерном приближении. Показано, что в отличие от энергетики адсорбционного взаимодействия, расчет частот колебаний адсорбированного комплекса требует явного учета 3d-орбиталей.
Cite:
Avdeev V.I.
, Zakharov I.I.
, Zhidomirov G.M.
, Neshev N.M.
, Proinov E.I.
Ab initio Calculations for Adsorbed State of OH Group on Ni(110)
Reaction Kinetics and Catalysis Letters. 1991. V.45. N1. P.61-66. DOI: 10.1007/BF02078609 WOS Scopus РИНЦ
Ab initio Calculations for Adsorbed State of OH Group on Ni(110)
Reaction Kinetics and Catalysis Letters. 1991. V.45. N1. P.61-66. DOI: 10.1007/BF02078609 WOS Scopus РИНЦ
Dates:
Submitted: | Jan 18, 1991 |
Accepted: | Mar 14, 1991 |
Published print: | Sep 1, 1991 |
Identifiers:
Web of science | WOS:A1991GD68100009 |
Scopus | 2-s2.0-0026219742 |
Elibrary | 31077523 |
Chemical Abstracts | 1991:615649 |
Chemical Abstracts (print) | 115:215649 |
OpenAlex | W1977155788 |