Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals
Metadata Field | Value | Language |
---|---|---|
dc.creator | Diaz-Tinoco, Manuel | |
dc.creator | Ortiz, J.V. | |
dc.date.accessioned | 2020-03-10T13:21:34Z | |
dc.date.available | 2020-03-10T13:21:34Z | |
dc.date.created | 2019-08-07 | |
dc.identifier | 10.1063/1.5113614 | en_US |
dc.identifier.uri | http://hdl.handle.net/11200/49756 | |
dc.description.abstract | Ab 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.format | en_US | |
dc.publisher | AMER INST PHYSICS | en_US |
dc.relation.ispartof | Journal of Chemical Physics | en_US |
dc.relation.ispartofseries | 0021-9606 | en_US |
dc.subject | PHOTOELECTRON-SPECTROSCOPY; IONIZATION ENERGIES; TRIATOMIC HYDROGEN; PROPAGATOR THEORY; NH4 RADICALS; BASIS-SET; SPECTRA; NH4(NH3)(N); STABILITY; BAND | en_US |
dc.title | Double Rydberg anions with solvated ammonium kernels: Electron binding energies and Dyson orbitals | en_US |
dc.type | Collection | en_US |
dc.type.genre | Journal Article, Academic Journal | en_US |
dc.citation.volume | 151 | en_US |
dc.citation.issue | 5 | en_US |
dc.citation.spage | 54301 | en_US |