I will describe full-dimensional potential (dipole moment) surfaces for HOCO and H5+ based on permutationally invariant (covariant) fitting of tens of thousands of high-level ab initio electronic energies (dipole moments).  These surfaces are used in variational calculations using the code MULTIMODE to obtain ro-vibrational energies and line-list IR spectra. Comparison with existing low-resolution spectra and new high-resolution spectra for the OH-stretch in trans-HOCO will be given.

High-resolution IR spectra of trans and cis-HOCO and H<sub>5</sub><sup>+</sup> using MULTIMODE and ab initio potential and dipole moment surfaces

247th National Meeting (2014)

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High-resolution IR spectra of trans and cis-HOCO and H5+ using MULTIMODE and ab initio potential and dipole moment surfaces

High-resolution IR spectra of trans and cis-HOCO and H₅⁺ using MULTIMODE and ab initio potential and dipole moment surfaces