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Cesium and barium as honorary d elements: CsN7Ba as an example

Published inTheoretical Chemistry accounts, vol. 110, no. 3, p. 205-210
Publication date2003
Abstract

Quantum chemical calculations suggest that inverse sandwich compounds with the general formula MN[7]M', where M is an alkali metal (K,Rb,Cs), N[7] is a ten-p-electron ring, and M' is an alkaline-earth metal (Ca,Sr,Ba), are local C[7v] minima. Among these systems, the CsN7Ba molecule is the stablest of all and presents a barrier of 35 kcal/mol to dissociation towards CsNBa and three N[2] molecules. Substantial 5d character is found in the bonding. Possible ways of making these high-energy compounds are discussed.

Keywords
  • Cesium
  • Barium
  • Honorary d elements
  • B3LYP
  • CASSCF
Research group
Citation (ISO format)
GAGLIARDI, Laura, PYYKKÖ, Pekka. Cesium and barium as honorary d elements: CsN7Ba as an example. In: Theoretical Chemistry accounts, 2003, vol. 110, n° 3, p. 205–210. doi: 10.1007/s00214-003-0485-8
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ISSN of the journal1432-2234
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