Vibrational & electronic structure theory · 2009

Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO−, CH3+, and CH3

Murat Keçeli, Toru Shiozaki, Kiyoshi Yagi, So Hirata

Molecular Physics 107, 1283–1301 (2009)

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Summary

Computes anharmonic vibrational frequencies and vibrationally averaged geometries of seven small combustion-relevant radicals and ions using high-level coupled-cluster quartic force fields with vibrational structure theories.

Keywords

anharmonic vibrational frequenciescombustion intermediatesradicalscoupled clusterquartic force fieldvibrationally averaged structuresspectroscopy

Cite

@article{2009_keceli_anharmonic_combustion_species,
  title = {Anharmonic vibrational frequencies and vibrationally-averaged structures of key species in hydrocarbon combustion: HCO+, HCO, HNO, HOO, HOO−, CH3+, and CH3},
  author = {Murat Keçeli and Toru Shiozaki and Kiyoshi Yagi and So Hirata},
  journal = {Molecular Physics 107, 1283–1301 (2009)},
  year = {2009}
}