Quadrupole moment function and absolute infrared quadrupolar intensities for N2.
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.
Li
Hui
H
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Le Roy
Robert J
RJ