Astronomy and Astrophysics – Astrophysics
Scientific paper
Feb 1975
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1975apl....16..107b&link_type=abstract
Astrophysical Letters, vol. 16, no. 3, 1975, p. 107-113. Research supported by the Deutsche Forschungsgemeinschaft and Alexande
Astronomy and Astrophysics
Astrophysics
9
Electron States, Free Radicals, Hydrocarbons, Molecular Ions, Self Consistent Fields, Chemical Bonds, Chemical Equilibrium, Flame Ionization, Molecular Orbitals, Thermodynamic Properties, Valence
Scientific paper
Vertical excitation energies for the low-lying valence-electronic states of HCO(+) are reported which were obtained from combined ab initio self-consistent field (SCF) and Coulomb-integral (CI) calculations. Equilibrium bond distances are determined from SCF potential curves, and a value of 89.08 GHz is obtained for the rotational transition J 1-0, supporting the assignment of the X-ogen line at 89.19 GHz to the HCO(+) system. The canonical molecular orbitals of HCO(+) are examined in some detail in order to provide a description of the chemical bonding in this molecular ion. A combined SCF-CI study of both the ground and excited states is conducted to obtain a quantitative account of the vertical electronic spectrum. The normal frequencies of HCO(+) are calculated, and the thermodynamic functions are estimated.
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