Vibrational & electronic structure theory · 2019

Understanding the anharmonic vibrational structure of the carbon dioxide dimer

Samuel Maystrovsky, Murat Keçeli, Olaseni Sode

J. Chem. Phys. 150, 144302 (2019)

Summary

Uses the CCSD(T)-F12b-trained mbCO2 potential with VSCF, VMP2, and VCI to compute anharmonic vibrational spectra of the CO2 monomer and dimer and benchmark them against experiment.

Keywords

anharmonic vibrations CO2 dimer vibrational configuration interaction many-body potential van der Waals complexes quartic force field

Cite

@article{2019_maystrovsky_co2_dimer_anharmonic,
  title = {Understanding the anharmonic vibrational structure of the carbon dioxide dimer},
  author = {Samuel Maystrovsky and Murat Keçeli and Olaseni Sode},
  journal = {J. Chem. Phys. 150, 144302 (2019)},
  year = {2019},
  doi = {10.1063/1.5089460}
}