title: Metastable excited states of OBr2- and OCl2- dianions.
abstract: Electronic stabilities, structures, properties, and spectroscopic constants of the halogen oxide dianions OBr2- and OCl2- and their singly charged anions which are of astrophysical and laboratory interests have been studied. The X2Σ states of OBr2- and OCl2- are metastable with PECs having smooth wells with minima located at R=1.859 Å and 1.776 Å, and Coulomb barriers of 40402.54987 cm(-1) and 43746.63462 cm(-1) heights located at RRCB=2.100 Å and 1.922 Å, respectively, both without any vibrational states. While, the B2Σ state of OBr2- and the A2Σ state of OCl2- are metastable with PECs having wells deep enough to suite several bound states, with minima located at Re=1.773 Å and 1.6430 Å, and Coulomb barriers of 191437.45813 cm(-1) and 180550.70294 cm(-1) heights located at RRCB=2.658 Å and 2.4480 Å, with De=1.26470 eV and 1.60837 eV, respectively. The OBr- and OCl- singly charged anions are stable in their ground states. Based on the calculated Frank-Condon factors, it is concluded that metastable excited state OBr2- and OCl2- dianions and ground state OBr- and OCl- singly charged anions can be formed via electron capture processes.
authors.affiliation: Department of Chemistry, University of Isfahan, Isfahan, 81746 73441, Islamic Republic of Iran.
authors.forename: Zeinab
authors.initials: Z
authors.lastname: Noorisafa
authors.affiliation: Department of Chemistry, University of Isfahan, Isfahan, 81746 73441, Islamic Republic of Iran. Electronic address: sabzyan@sci.ui.ac.ir.
authors.forename: Hassan
authors.initials: H
authors.lastname: Sabzyan
authors.affiliation: Department of Chemistry, University of Isfahan, Isfahan, 81746 73441, Islamic Republic of Iran.
authors.forename: Elham
authors.initials: E
authors.lastname: Keshavarz
mesh_terms: D000838:Anions / Q000737:chemistry*; D001966:Bromine / Q000737:chemistry*; D002713:Chlorine / Q000737:chemistry*; D004583:Electrons; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000838:Anions; D002713:Chlorine; D001966:Bromine
keywords: Diatomic dianion; Metastable; OBr; OCl; Potential energy curves (PECs)