Cooperative effects in polymolecular nitrogen clusters

The structures and stabilities of the van der Waals clusters (N 2 ) n ( n = 2–8) have been evaluated using ab initio calculations at the MP2(full)/6–311+G* and CCSD(full)/6–311+G* level of theory. At n = 2–4, the formation of planar and three-dimensional structures is possible. At n > 4, only “gl...

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Published inRussian chemical bulletin Vol. 57; no. 10; pp. 2037 - 2044
Main Authors Gribanova, T. N., Milov, A. A., Starikov, A. G., Gapurenko, O. A., Gurashvili, V. A., Minyaev, R. M., Minkin, V. I.
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.10.2008
Subjects
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Inorganic Chemistry
Organic Chemistry
CCSD(full)/6–311+G method
quantum chemical calculations
nonbonded interactions, cooperative effects
MP2(full)/6–311+G method
nitrogen clusters
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Summary:The structures and stabilities of the van der Waals clusters (N 2 ) n ( n = 2–8) have been evaluated using ab initio calculations at the MP2(full)/6–311+G* and CCSD(full)/6–311+G* level of theory. At n = 2–4, the formation of planar and three-dimensional structures is possible. At n > 4, only “globular” structures can be formed, whose formation energies increase with the cluster size. As the number of interacting molecules increases, the examined systems exhibit cooperative effects associated with non-additive enhancement of nonbonded intermolecular interactions.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-008-0277-3