The way toward theoretical description of state-selected reactions of O+ with methane

• Published in: International journal of mass spectrometry 2013-11, Vol.354-355, p.372-377
• Main Authors: Hrušák, J., Paidarová, I.
• Format: Article
• Language: English
• Subjects: ab initio MCSCF calculations; Excited state; Methane oxidation
• ISSN: 1387-3806; 1873-2798
• DOI: 10.1016/j.ijms.2013.07.009

•The reactions of O+(2D, 2P) with methane were studied by ab initio MCSCF method.•19 lowest electronic states were considered on the doublet potential energy surfaces.•Scans were performed which allow visualization of the qualitative features of the reaction profile based on synoptical atom manipulation.•Dramatic reduction of the computational effort is a clear advantage of this approach. The reactions of atomic oxygen ion with methane in several excited electronic states have been studied by the MCSCF approach. Relaxed guided scan was performed for the particular reaction [CH4+O → CH3+OH]+. The lowest 19 electronic states of A′ symmetry have been considered in these calculations. The study focuses on the development of a computational strategy that allows chemically reasonable and computationally feasible treatment of the CH4/O+ system. The aim is to have a robust procedure for future semi classical dynamic studies.