Vibrational & electronic structure theory · 2009

Coupled-Cluster and Many-Body Perturbation Study of Energies, Structures, and Phonon Dispersions of Solid Hydrogen Fluoride

Olaseni Sode, Murat Keçeli, So Hirata, Kiyoshi Yagi

International Journal of Quantum Chemistry 109, 1928–1939 (2009)

Publisher (DOI) PDF

Summary

Applies a linear-scaling truncated many-body expansion with MP2, CCSD, and CCSD(T) to a periodic zigzag hydrogen-bonded chain model of solid HF, predicting energies, structures, anharmonic IR/Raman frequencies, phonon dispersions, and inelastic neutron scattering spectra.

Keywords

molecular crystalssolid hydrogen fluoridecoupled clustermany-body expansionphonon dispersionanharmonic vibrationshydrogen bonding

Cite

@article{2009_sode_solid_hf_coupled_cluster,
  title = {Coupled-Cluster and Many-Body Perturbation Study of Energies, Structures, and Phonon Dispersions of Solid Hydrogen Fluoride},
  author = {Olaseni Sode and Murat Keçeli and So Hirata and Kiyoshi Yagi},
  journal = {International Journal of Quantum Chemistry 109, 1928–1939 (2009)},
  year = {2009},
  doi = {10.1002/qua.22022}
}