Details

Autor(en) / Beteiligte

• Li, Hui
• Le Roy, Robert J

Titel

Quadrupole moment function and absolute infrared quadrupolar intensities for N2

Ist Teil von

• The Journal of chemical physics, 2007-06, Vol.126 (22), p.224301-224301

Ort / Verlag

United States

Erscheinungsjahr

2007

Quelle

American Institute of Physics

Beschreibungen/Notizen

• High level ab initio methods have been used to calculate values of the quadrupole moment of the ground X (1)Sigmag+ state of N2 on a dense radial mesh spanning the interval of 0.8-12.1 a.u. Detailed convergence tests indicate that the resulting equilibrium values of the quadrupole moment Theta(e)=-1.1273 a.u. and its first radial derivative dTheta(R)/dR/e=0.9604 a.u. have absolute uncertainties of 0.3% and 0.8%, respectively, and are more accurate than the best experimental values of these quantities. The calculated quadrupole moment function, together with a recently reported accurate analytic empirical potential energy function [Le Roy et al., J. Chem. Phys. 125, 164310 (2006)], is used to generate values of the radial matrix elements determining the absolute intensities of infrared vibration-rotation transitions of ground-state N2, which take full account of vibration-rotation interactions. These results should improve the reliability of the interpretations of N2 contributions to infrared atmospheric spectra.