Index of content:
Volume 115, Issue 24, 22 December 2001
115(2001); http://dx.doi.org/10.1063/1.1429655View Description Hide Description
A nuclear magnetic resonance(NMR) study of the molecular quantum dynamics of hydrogen trapped in solid is presented. Rotational-state selective NMRspectra are shown. The analysis of the spectra provides a direct map of the molecular orientational probability distribution and of the rotational wave functions. Perturbations of the free rotor behavior due to rotor-phonon interactions and due to the symmetry of the confining cage potential are discussed.
115(2001); http://dx.doi.org/10.1063/1.1429654View Description Hide Description
We present a piecewise interpolation method for use in direct molecular dynamics calculations. The method smoothly and exactly reproduces function and gradient data on a multidimensional rectangular grid. It can be applied to significantly increase the efficiency of direct classical dynamics calculations. To illustrate its efficiency and accuracy, the method is applied to the classical dynamics of a strongly coupled two-dimensional model.