Publication: Quadrupole moment function and absolute infrared quadrupolar intensities for N2

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Title	Quadrupole moment function and absolute infrared quadrupolar intensities for N2
Authors/Editors*	H. Li, R.J. Le Roy
Where published*	Journal of Chemical Physics
How published*	Journal
Year*	2007
Volume	126
Number
Pages	224301 (9 pp.)
Publisher	American Institute of Physics
Keywords
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Abstract	High level ab initio methods have been used to calculate values of the quadrupole moment of the ground X-1Sigmag+ state of N2 on a dense radial mesh spanning the interval 0.8-12.1 au. Detailed convergence tests indicate that the resulting equilibrium values of the quadrupole moment, Theta_e= -1.1273 au, and its first radial derivative, dTheta(Re)/dR= 0.9604 au, have absolute uncertainties of 0.2% 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 [J.Chem.Phys. 125, 64310 (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.