Structural, energetic, and spectroscopic features of lower energy complexes of superoxide hydrates O2(-)(H2O)(1-4)

Autor:	Eugene S. Kryachko, Victor Ya. Antonchenko
Rok vydání:	2006
Předmět:	Work (thermodynamics) Molecular Structure Chemistry Hydrogen bond Superoxide Inorganic chemistry Energetics Infrared spectroscopy Water Photochemistry Potential energy Vibration Lower energy chemistry.chemical_compound Superoxides Physical and Theoretical Chemistry
Zdroj:	The journal of physical chemistry. A. 109(13)
ISSN:	1089-5639
Popis:	The lower-energy portions of the potential energy surfaces of superoxide hydrates O2(-)(H2O)(1or = nor = 4) are thoroughly investigated at high computational levels. The structural, energetic and spectroscopic features of the stable superoxide hydrates on these potential energy surfaces are discussed, focusing in particular on some implications to their infrared spectra and the hydrogen bond trends. The present work reports the transition-state linkers between the most stable superoxide hydrates which are useful to understand the energetics of their mutual interconversions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2381fbb3b920aa2ef1964d6765a87b58 https://pubmed.ncbi.nlm.nih.gov/16833629 Zobrazit plný text záznamu