THEORETICAL-STUDY OF HYDROGEN AND NITROGEN INTERACTIONS - N-H TRANSPORT CROSS-SECTIONS AND COLLISION INTEGRALS

Potential energy curves have been calculated for the X3SIGMA- and 5SIGMA- states of NH using a complete-active-space self-consistent-field/multireference configuration-interaction procedure and extensive Gaussian basis sets. An accurate dipole moment function is computed for the X3SIGMA- state. Transport cross sections have been calculated for the collisions of hydrogen and nitrogen atoms in their ground states. The mean transport cross sections are tabulated for collision energies in the range 0.0001-1 E(h); the mean collision integrals are listed for temperatures between 100 and 100 000 K. The ab initio energies for the 5SIGMA- state of NH are found to be consistent with the results of correlation studies and agree well with the prediction from combining relations using the energies of the highest spin states of H-2 and N2.