This Is Auburn

Show simple item record

Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals


Metadata FieldValueLanguage
dc.creatorDiaz-Tinoco, Manuel
dc.creatorOrtiz, J.V.
dc.date.accessioned2020-03-10T13:21:34Z
dc.date.available2020-03-10T13:21:34Z
dc.date.created2019-08-07
dc.identifier10.1063/1.5113614en_US
dc.identifier.urihttp://hdl.handle.net/11200/49756
dc.description.abstractAb initio electron-propagator calculations on the electron detachment energies and associated Dyson orbitals of NnH3n+1- for n = 1-5 confirm the assignment of low-energy peaks in anion photoelectron spectra to double Rydberg anions, species in which a closed-shell cation binds a diffuse pair of electrons. The most stable double Rydberg anions contain NnH3n+1+ cores, wherein the NH4+ kernel forms n - 1 hydrogen bonds with ammonia molecules. Other low-energy peaks for a given n pertain to double Rydberg anions of lower n that are weakly bound to ammonia molecules. High-energy peaks arise from the most stable isomers which consist of hydrides bound to N-H bonds of coordinating ammonia molecules. Dyson orbitals of electron detachment are distributed over the periphery of the bonding regions of the NnH3n+1+ cores. For n = 2-4, negative charge accumulates mostly outside the N-H bonds of the NH4+ kernels that are not engaged in hydrogen bonds. For the tetrahedral cases, where n = 1, 5, Dyson orbitals are diffuse, symmetric functions that are orthogonalized to occupied a(1) orbitals of the cationic core. Shake-up features in spectra have been assigned to doublet states with a single diffuse electron in an s, p, d, or f orbital.en_US
dc.formatPDFen_US
dc.publisherAMER INST PHYSICSen_US
dc.relation.ispartofJournal of Chemical Physicsen_US
dc.relation.ispartofseries0021-9606en_US
dc.subjectPHOTOELECTRON-SPECTROSCOPY; IONIZATION ENERGIES; TRIATOMIC HYDROGEN; PROPAGATOR THEORY; NH4 RADICALS; BASIS-SET; SPECTRA; NH4(NH3)(N); STABILITY; BANDen_US
dc.titleDouble Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitalsen_US
dc.typeCollectionen_US
dc.type.genreJournal Article, Academic Journalen_US
dc.citation.volume151en_US
dc.citation.issue5en_US
dc.citation.spage54301en_US

Files in this item

Show simple item record