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The diatomic dication PO2+

Revesz, A; Sztaray, B; Schroder, D; Franzreb, K; Fiser, J; Price, SD; Roithova, J; (2009) The diatomic dication PO2+. PHYS CHEM CHEM PHYS , 11 (29) 6192 - 6198. 10.1039/b902843a.

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Abstract

The diatomic dication PO2+ has been generated by the sputtering of surface-oxidized InP wafers and by electron ionization of gaseous trimethyl phosphate. According to ab initio calculations, the dication PO2+ is metastable with respect to dissociation into P+ + O+, and the calculated ionization energy of the PO+ monocation to form the dicationic species is ca. 22.6 eV. The potential energy functions for the ground state and twelve low-lying excited electronic states of the PO2+ dication have been calculated using high-level ab initio methods with adiabatic excitation energies of PO2+, spectroscopic constants and the ionization energies of PO and PO+ being determined. Upon collision with xenon, electron transfer to PO2+ takes place to form the PO+ monocation together with a small amount of dissociative electron transfer to form P+. Upon collisions of PO2+ with deuterium, charge separation is accompanied by a bond-forming reaction to yield monocationic POD+.

Type:Article
Title:The diatomic dication PO2+
DOI:10.1039/b902843a
Keywords:MULTIPLY-CHARGED IONS, CONFIGURATION-INTERACTION CALCULATIONS, BOND-FORMING PROCESSES, GAS-PHASE, MASS-SPECTROMETRY, MOLECULAR DICATIONS, LASER SPECTROSCOPY, CHEMICAL-REACTIONS, IONIZATION, GENERATION
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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