1. Ab initio calculation of the ro-vibrational spectrum of H2F+.
- Author
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Kyuberis, Aleksandra A., Lodi, Lorenzo, Zobov, Nikolai F., and Polyansky, Oleg L.
- Subjects
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AB-initio calculations , *POTENTIAL energy surfaces , *QUANTUM chemistry , *MONODROMY groups , *CHEMICAL equilibrium , *SCIENTIFIC observation - Abstract
An ab initio study of the rotation-vibrational spectrum of the electronic ground state of the (gas-phase) fluoronium ion H 2 F + is presented. A new potential energy surface (PES) and a new dipole moment surface (DMS) were produced and used to compute rotation-vibrational energy levels, line positions and line intensities. Our computations achieve an accuracy of 0.15 cm −1 for the fundamental vibrational frequencies, which is about 50 times more accurate than previous ab initio results. The computed room-temperature line list should facilitate the experimental observations of new H 2 F + lines, in particular of yet unobserved overtone transitions. The H 2 F + molecular ion, which is isoelectronic to water, has a non-linear equilibrium geometry but a low-energy barrier to linearity at about 6000 cm −1 . As a result the effects of so-called quantum monodromy become apparent already at low bending excitations. An analysis of excited bends in terms of quantum monodromy is presented. [ABSTRACT FROM AUTHOR]
- Published
- 2015
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