Inner-shell X-ray absorption spectra of the cationic series NHy+ (y = 0–3). Issue 30 (22nd July 2019)

• Record Type: Journal Article
• Authors: Bari, Sadia; Inhester, Ludger; Schubert, Kaja; Mertens, Karolin; Schunck, Jan O.; Dörner, Simon; Deinert, Sascha; Schwob, Lucas; Schippers, Stefan; Müller, Alfred; Klumpp, Stephan; Martins, Michael
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 30(2019)
• Page Start: 16505
• Page End: 16514
• Publication Date: 2019-07-22
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp02864a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Determination of the electronic structure of mass-selected transient molecular ions which can be considered as building blocks of biomolecules. Abstract : Ion yields following X-ray absorption of the cationic series NH y + ( y = 0–3) were measured to identify the characteristic absorption resonances in the energy range of the atomic nitrogen K-edge. Significant changes in the position of the absorption resonances were observed depending on the number of hydrogen atoms bound to the central nitrogen atom. Configuration interaction (CI) calculations were performed to obtain line assignments in the frame of molecular group theory. To validate the calculations, our assignment for the atomic cation N +, measured as a reference, was compared with published theoretical and experimental data.