Please use this identifier to cite or link to this item:
https://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: | https://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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file94075e085a3740f3bc42bb54218ac3ff.pdf | 314.86 kB | Adobe PDF | View/Open |
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