Global fitting of 12C16O2 vibrational-rotational line positions using the effective Hamiltonian approach.

Details Global fitting of 12C16O2 vibrational-rotational line positions using the effective Hamiltonian approach. Global fitting of 12C16O2 vibrational-rotational line positions using the effective Hamiltonian approach.

Nov 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998jqsrt..60..785t&link_type=abstract

Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 60, issue 5, pp. 785-801

Computer Science

40

Carbon Dioxide: Laboratory Spectra, Carbon Dioxide: Molecular Spectra

Scientific paper

About 13,000 experimental lines of the principal isotopic species of CO2 selected from the literature have been used to derive about 100 parameters of a reduced effective Hamiltonian built up to sixth order in the Amat-Nielsen ordering scheme. This Hamiltonian has been obtained from an effective Hamiltonian describing all vibrational - rotational energy levels in the ground electronic state and containing in explicit form all resonance interaction terms due to the approximate relations between harmonic frequencies ω1 ≍ ω2 and ω3 ≍ ω1+ω3. An RMS deviation of 0.001 cm-1 has been achieved in the fitting. In order to test its predictive capabilities, the model has been used to calculate the line positions of six bands: 05511→05501, 1005(1,2)→1004(1,2), 1006(1,2)→1005(1,2), and 20033→00001, which are compared with experimental lines not included in the data set. The results are discussed and compared with the predictions of the direct numerical diagonalization technique.

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