Structure and stability of nitrogen, argon, and carbon monoxide dimers studied by quantum chemical methods

Dimers of atmospheric gases (N 2 , CO, and Ar) of different composition have been studied by ab initio methods. Trends in cluster formation have been revealed, which can be used for studying larger clusters. The MP2(full)/6-311+G** method has been shown to be a good basic method for studying polymol...

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Bibliographic Details
Published inRussian journal of inorganic chemistry Vol. 60; no. 10; pp. 1225 - 1237
Main Authors Milov, A. A., Minyaev, R. M., Gurashvili, V. A., Minkin, V. I.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.10.2015
Subjects
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Theoretical Inorganic Chemistry
Stabilization Energy
Couple Cluster Method
Zero Point Energy
Zero Point Energy Correction
Argon Atom
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Summary:Dimers of atmospheric gases (N 2 , CO, and Ar) of different composition have been studied by ab initio methods. Trends in cluster formation have been revealed, which can be used for studying larger clusters. The MP2(full)/6-311+G** method has been shown to be a good basic method for studying polymolecular complexes of atmospheric gases. The effect of inclusion of the basis set superposition error on the consistency of experimental and theoretical data has been considered.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023615100150