Vibrational infrared and Raman spectrum of HCOOH from variational computations
Abstract
All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm 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.
Keywords
Cite
@article{arxiv.2302.01414,
title = {Vibrational infrared and Raman spectrum of HCOOH from variational computations},
author = {Gustavo Avila and Alberto Martín Santa Daría and Edit Mátyus},
journal= {arXiv preprint arXiv:2302.01414},
year = {2023}
}