Cluster quantum chemical study of interaction of molecules with a magnesium oxide surface. I. Dissociative chemisorption of hydrogen and methane molecules

N. U. Zhanpeisov; A. G. Pel'menshchiko; G. M. Zhidomiro

Cluster quantum chemical study of interaction of molecules with a magnesium oxide surface. I. Dissociative chemisorption of hydrogen and methane molecules

N. U. Zhanpeisov, A. G. Pel'menshchiko, G. M. Zhidomiro

Research output: Contribution to journal › Article › peer-review

Abstract

We have expanded the parameterization of the MINDO/3 quantum chemical method for consideration of compounds containing magnesium atoms. Within the supermolecular approximation, we consider the reactions of dissociative chemisorption of H₂ and CH₄ molecules on a dehydroxylated MgO surface.

Original language	English
Pages (from-to)	491-496
Number of pages	6
Journal	Kinetics and Catalysis
Volume	31
Issue number	3 pt 1
Publication status	Published - 1990 Nov 1
Externally published	Yes

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Modelling and Simulation
Computer Science Applications

Cite this

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title = "Cluster quantum chemical study of interaction of molecules with a magnesium oxide surface. I. Dissociative chemisorption of hydrogen and methane molecules",

abstract = "We have expanded the parameterization of the MINDO/3 quantum chemical method for consideration of compounds containing magnesium atoms. Within the supermolecular approximation, we consider the reactions of dissociative chemisorption of H2 and CH4 molecules on a dehydroxylated MgO surface.",

author = "Zhanpeisov, {N. U.} and Pel'menshchiko, {A. G.} and Zhidomiro, {G. M.}",

year = "1990",

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journal = "Kinetics and Catalysis",

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AU - Zhanpeisov, N. U.

AU - Pel'menshchiko, A. G.

AU - Zhidomiro, G. M.

PY - 1990/11/1

Y1 - 1990/11/1

N2 - We have expanded the parameterization of the MINDO/3 quantum chemical method for consideration of compounds containing magnesium atoms. Within the supermolecular approximation, we consider the reactions of dissociative chemisorption of H2 and CH4 molecules on a dehydroxylated MgO surface.

AB - We have expanded the parameterization of the MINDO/3 quantum chemical method for consideration of compounds containing magnesium atoms. Within the supermolecular approximation, we consider the reactions of dissociative chemisorption of H2 and CH4 molecules on a dehydroxylated MgO surface.

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M3 - Article

AN - SCOPUS:0025511846

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JO - Kinetics and Catalysis

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IS - 3 pt 1

ER -

Cluster quantum chemical study of interaction of molecules with a magnesium oxide surface. I. Dissociative chemisorption of hydrogen and methane molecules

Abstract

ASJC Scopus subject areas

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