Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5033
Title: On the paradigm
Authors: Alijah, Alexander 
Kryachko, Eugene S. 
Keywords: Theoretical calculations; Isomers; Electron detachment
Issue Date: 2007
Citation: Journal of Molecular Structure. 844-845:(2007) 193-199
Abstract: A survey of the existing experimental and theoretical data on the trinitrogen dioxide anion that manifests a controversy as to the number of isomers and their chemical structures is presented. To resolve the controversy, new computational studies are performed at the MP2/aug-cc-pVTZ computational level. Two hitherto unknown isomers are predicted, one with singlet and one with triplet spin multiplicity. The singlet isomer, structurally characterized as N2 · [ONO]-, is the most stable among all known isomers and accounts for fragmentation patterns observed in the recent dissociative photodetachment experiments.
URI: http://hdl.handle.net/10316/5033
DOI: 10.1016/j.molstruc.2007.04.024
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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