A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations

Gerald R Kneller (1) , Alfons Geiger (2)

1 RWTH - Rheinisch-Westfälische Technische Hochschule Aachen University
2 Universität Dortmund

It is known that the rotational equation of motion of rigid molecules in MD simulations can be solved in a singularity-free form if quaternions are used for the description of the rotational motion. We show that these quaternions are also suited for the calculation of the so-called ‘g-coefficients’, which are the expansion coefficients of the molecular pair correlation function (MPCF) in terms of Wigner functions. This is due to the fact that quaternions arc themselves a representation of the rotation group and can be referred to an arbitrary coordinate frame in a particularly simple way. As an application for the quaternion formalism we calculate some g-coefficients of the MPCF of methylene chloride (CH2 Cl2 ).

Domaines: Physique [physics]

Gerald R Kneller, Alfons Geiger. A Method to Calculate the g-Coefficients of the Molecular Pair Correlation Function from Molecular Dynamics Simulations. Molecular Simulation, 1989, 3 (5-6), pp.283-300. ⟨10.1080/08927028908031381⟩. ⟨hal-02156222⟩