Journal of Chemical Physics, Vol.109, No.23, 10238-10243, 1998
A classical dynamics study of the anisotropic interactions in NNO-Ar and NNO-Kr systems: Comparison with transport and relaxation data
Classical trajectory calculations were carried out on potential-energy surfaces (PES) that have been proposed for NNO-Ar and NNO-Kr. Two types of cross sections involving the molecular rotational angular momentum vector, sigma(theta,2), and sigma(J), that are particularly sensitive to the anisotropy of the potential function are compared with new experimental data from our spin-relaxation measurements (see the preceding paper). There is very good agreement with one cross section, sigma(theta,2), but less favorable agreement with sigma(J). Spectroscopic data for the van der Waals complexes are compared with the values calculated from the surfaces using quantum diffusion Monte Carlo simulations.
Keywords:POTENTIAL-ENERGY SURFACE;RESOLUTION INFRARED-SPECTROSCOPY;DIFFUSION MONTE-CARLO;MEAN-SQUARE TORQUE;DER-WAALS COMPLEX;MAGNETIC-RESONANCE;CROSS-SECTIONS;NITROUS-OXIDE;RANDOM-WALK;AR-N2O