Vibrational & electronic structure theory · 2021

Exploring the anharmonic vibrational structure of carbon dioxide trimers

Jesus Ruiz, Kyle Misa, Arabi Seshappan, Murat Keçeli, Olaseni Sode

J. Chem. Phys. 154, 144302 (2021)

Summary

Applies VSCF, VMP2, and VCI anharmonic vibrational methods with the mbCO2 many-body potential to barrel-shaped and cyclic CO2 trimers, revising the assignment of two experimentally observed low-frequency bands.

Keywords

anharmonic vibrations CO2 clusters vibrational configuration interaction VSCF VMP2 many-body potential van der Waals complexes

Cite

@article{2021_ruiz_co2_trimer_anharmonic,
  title = {Exploring the anharmonic vibrational structure of carbon dioxide trimers},
  author = {Jesus Ruiz and Kyle Misa and Arabi Seshappan and Murat Keçeli and Olaseni Sode},
  journal = {J. Chem. Phys. 154, 144302 (2021)},
  year = {2021},
  doi = {10.1063/5.0039793}
}