Ab initio potential energy surface and rovibrational energies of H2F+

作者：Gutle C; Coudert L H^*

来源：Journal of Molecular Spectroscopy, 2012, 273: 44-49.

DOI：10.1016/j.jms.2012.02.004

• Fluoronium ion
• Ab initio calculation
• Potential energy surface
• Three dimensional calculation

A potential energy surface is obtained through ab initio calculations for the H2F+ ion. 8 864 points are calculated within 20000 cm(-1) from the equilibrium configuration and fitted to the analytical expression used by Partridge and Schwenke in the case of the water molecule [J. Chem. Phys. 106 (1997) 4618-4639]. The ab initio points are reproduced with a root mean square deviation of 4.1 cm(-1) using 48 parameters. Vibrational energies are calculated with a three dimensional approach yielding more accurate fundamental frequencies for the v(2) and v(3) modes than previous calculations. The potential energy surface is adjusted to high-resolution experimental data varying seven parameters including the bond length and bond angle equilibrium values. The adjusted surface allows us to reproduce the available high-resolution experimental data with a root mean square deviation of 0.014 cm(-1) up to J = 4. Vibrational energies are calculated up to 10000 cm(-1) and a line list is built up to J = 5 for transitions involving the eight first vibrational states.

• 出版日期2012-3