Journal of Chemical Physics, Vol.101, No.2, 1378-1391, 1994
The Complex of N-2 with H2O, D2O, and HDO - A Combined Ab-Initio and Diffusion Monte-Carlo Study
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 initio analysis of the different contributions to the interaction energy (exchange, electrostatic, dispersion, induction); (c) a diffusion Monte Carlo study of the vibrational ground state and a calculation of vibrationally averaged spectroscopic constants for the different isotopic species; (d) construction of an N-2..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)].
Keywords:SET SUPERPOSITION ERROR;ADAPTED PERTURBATION-THEORY;INTERMOLECULAR FORCES;INTERACTION ENERGY;AMORPHOUS ICE;MOLECULAR INTERACTIONS;VANDERWAALS MOLECULES;TUNNELING DYNAMICS;QUANTUM SIMULATION;HE INTERACTION