Structures and energies of low-lying doublet excited states of N3 from accurate configuration interaction calculations

Autor:	Zhi Wang, Peng Zhang, Keiji Morokuma, Ioannis S. K. Kerkines
Rok vydání:	2009
Předmět:	Chemistry Degenerate energy levels Bent molecular geometry Biophysics Ab initio Conical intersection Configuration interaction Condensed Matter Physics Hypersurface Quality (physics) Excited state Physical and Theoretical Chemistry Atomic physics Molecular Biology
Zdroj:	Molecular Physics. 107:1017-1025
ISSN:	1362-3028 0026-8976
Popis:	The low-lying doublet excited states of the azide radical (N3) have been studied at a highly multireference ab initio level of theory including basis sets up to augmented quadruple-ζ quality. A full hypersurface scan under C2v restrictions for five low-lying bent N3 states (2A2, 2A1, 2B1, and two 2B2) revealed a highly complex potential surface manifold with many stationary points, conical intersections and multiple surface crossings, all of which have been characterized at a high level of theory. The behavior of these states is discussed, especially as a function of the NNN angle. At least two new low-lying pathways on the excited surfaces leading from the linear to the cyclic-N3 region were found, both involving the components of the degenerate excited 2∏u state of linear N3.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::88881ceb30a5823bef8f4e175f5070c2 https://doi.org/10.1080/00268970802712530 Zobrazit plný text záznamu