Programs in Physics & Physical Chemistry
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|Manuscript Title: Vibrational energies of CO2.|
|Authors: W.C. Maguire|
|Program title: VIBOCO|
|Catalogue identifier: ABWC_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 10(1975)368|
|Programming language: Fortran.|
|Computer: IBM 360/91.|
|Operating system: OS/360.|
|RAM: 10K words|
|Word size: 32|
|Keywords: Molecular physics, Vibrational energy, Carbon dioxide, Infrared transmission, Fermi resonance, Planetary, Atmosphere.|
Nature of problem:
Atmospheric temperature profiles and pressure values for planetary atmospheres can be determined using infrared spectra. Carbon dioxide bands observed in the spectra of planets are conveniently used for such calculations. Consequently, theoretical energy levels of this molecule, including various isotopic species, are required.
A molecular hamiltonian describing carbon dioxide, which is a linear triatomic, is diagonalized. The effect of Fermi reasonance is considered. The vibrational energies and rotational constants as well as mixing coefficients are obtained for levels from the ground state (v1,v2,v3;l) = (0,0,0,0) to the energy level (0,24,0;24). Here vi is is the vibrational quantum number associated with the ith normal mode and l is the angular momentum quantum number.
Only vibrational levels having unperturbed energy less than the energy of a state (v1,v2,v3;l) = (0,24,0;24) (see long write-up) are considered. For the main isotope 16O12C16O with a ground-state energy at 2534.682 cm-1 the energies range up to slightly more than 20000 cm-1.
A complete run for one isotope, consisting of more than 1800 energy levels, associated mixing coeficients and rotational constants takes less than a minute on an IBM 360/91.
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