Vibrational infrared and Raman spectrum of HCOOH from variational computations

• URL: http://arxiv.org/abs/2302.01414v2
• Date: Fri, 14 Apr 2023 17:45:21 GMT
• Title: Vibrational infrared and Raman spectrum of HCOOH from variational computations
• Authors: Gustavo Avila, Alberto Mart\'in Santa Dar\'ia, Edit M\'atyus
• Abstract summary: All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$-1$ beyond the zero-point vibrational energy. The benchmark-quality vibrational energy, transition moment, and wave function list will be used in further work in comparison with vibrational experiments, and in further rovibrational computations.
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• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential energy surface [D. P. Tew and W. Mizukami, J. Phys. Chem. A, 120, 9815-9828 (2016)]. Full-dimensional dipole and polarizability surfaces are fitted to points computed at the CCSD/aug-cc-pVTZ level of theory. Then, body-fixed vibrational dipole and polarizability transition moments are evaluated and used to simulate jet-cooled infrared and Raman spectra of HCOOH. The benchmark-quality vibrational energy, transition moment, and wave function list will be used in further work in comparison with vibrational experiments, and in further rovibrational computations.

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