ANGULARLY RESOLVED DENSITY DISTRIBUTIONS - A STARTING POINT FOR ANALYSIS OF LIQUID STRUCTURE

We propose that the angular unfolding of atomic density distributions exposes some main features of liquid structure. Examples are the mass and the angular location of major maxima. Such structural Features con stitute a useful starting point for the analysis of liquid structure. To demonstrate this we have analyzed a molecular dynamics trajectory o f an equimolar water-acetonitrile mixture. A new method to characteriz e the extrema of density distributions is used for the analysis. Using this method we draw some conclusions about different types of hydroge n bonds, their lifetimes, and their associated transition probabilitie s. We also draw some conclusions about recurrent molecular pair config urations.