Variational Calculations of Rovibrational Energies for CO2

Spectroscopy and Intensity Measurements of the 3ν1+3ν3 Tetrad of 12CO2 and 13CO2

“…Three of the four components of the extremely weak 3ν 1 + 3ν 3 tetrad could be detected in a spectral region where absorption due to atmospheric water was strongly dominant. The experimental wavenumbers are found to be in very good agreement both with the predictions of the recently developed EH (4,6) and with variational calculations (15). The corresponding absolute band intensities have been measured.…”

“…Their model uses a set of generalized internal coordinates and makes it possible to compute the rovibrational energies variationally. The recent predictions (15) …”

“…An alternative theoretical approach based on an empirical potential energy surface has been developed by Zúñiga et al (14,15). Their model uses a set of generalized internal coordinates and makes it possible to compute the rovibrational energies variationally.…”

Variational Calculation of Energies of Highly Excited Rovibrational States of 12C16O2

“…Up to this energy, the use of normal coordinates seems to be valid and is technically convenient even if other approaches are promising (5). The next step towards a high temperature database is the calculation of intensities.…”

“…used to represent the molecule. Recently Zúñiga et al (5) used a set of generalized coordinates to calculate vibrational-rotational energy levels for states with J = 0 to J = 7. Previously Wattson and Rothman (6) used a direct numerical diagonalization method proposed by Suzuki (7) to compute from experimental data both the potential energy surface and the dipole moment function in normal coordinates.…”