Ab initio calculation of the ro-vibrational spectrum of H2F+

作者：Kyuberis Aleksandra A; Lodi Lorenzo; Zobov Nikolai F; Polyansky Oleg L^*

来源：Journal of Molecular Spectroscopy, 2015, 316: 38-44.

DOI：10.1016/j.jms.2015.07.002

• Ab initio
• Rotational-vibrational spectrum
• Molecular ions
• H2F+

An ab initio study of the rotation-vibrational spectrum of the electronic ground state of the (gas-phase) fluoronium ion H2F+ 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 H2F+ lines, in particular of yet unobserved overtone transitions. The H2F+ 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.

• 出版日期2015-10