P. Sandler et al., THE COMPLEX OF N-2 WITH H2O, D2O, AND HDO - A COMBINED AB-INITIO AND DIFFUSION MONTE-CARLO STUDY, The Journal of chemical physics, 101(2), 1994, pp. 1378-1391
We present an analysis of the complex of water with N-2 which includes
(a) ab initio calculations of the potential energy surface; (b) ab in
itio analysis of the different contributions to the interaction energy
(exchange, electrostatic, dispersion, induction); (c) a diffusion Mon
te Carlo study of the vibrational ground state and a calculation of vi
brationally averaged spectroscopic constants for the different isotopi
c species; (d) construction of an N-2..H2O potential function by fitti
ng to ab initio points followed by adjustment against the experimental
rotational and quadrupole coupling constants of Leung et al. [J. Chem
. Phys. 90, 700 (1989)].