The complex of N2 with H2O, D2O, and HDO: A combined ab initio and diffusion Monte Carlo study

Abstract

We present an analysis of the complex of water with N2 which includes (a) ab initio calculations of the potential energy surface; (b) ab initioanalysis of the different contributions to the interactionenergy (exchange, electrostatic,dispersion, induction); (c) a diffusionMonte Carlo study of the vibrational ground state and a calculation of vibrationally averaged spectroscopic constants for the different isotopic species; (d) construction of an N2⋅⋅H2O potential function by fitting 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)].