Monte Carlo calculation of partition functions for straight chain alkanes Original Research Article

A method of calculating partition functions and thermodynamic functions for alkane chain molecules is described. The basis of the method is a new algorithm for calculating the generalized inertial tensor which can be applied to any system without restriction. Molecular mechanics is used to generate the potential energy as a function of molecular configuration and is combined with a Monte Carlo technique to perform multi-dimensional integration to calculate the partition function and related thermodynamic quantities.