Peter H. Berens

TL;DR: In this article, a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules is presented, which is based on Hill's formal theory of physical clustering.

TL;DR: In this paper, the authors present a molecular dynamics computer simulation method for calculating equilibrium constants for the formation of physical clusters of molecules based on Hill's formal theory of physical clustering, which is used to calculate the average potential energy of a cluster of molecules as a function of temperature and the equilibrium constants are calculated from the integral of the energy with respect to reciprocal temperature.

TL;DR: In this article, a spectral analysis of the atomic velocity time histories is presented for the frequency domain quantum correction of classical thermodynamic values, based on the approximation that potential anharmonicities mainly affect the lower frequencies in the velocity spectrum, while the higher spectral frequencies, where the deviation from classical mechanics is most pronounced, involve sufficiently harmonic atomic motions that harmonic quantum corrections apply.

TL;DR: In this article, the pure rotational and vibrational absorption bands for a diatomic are calculated directly from classical molecular dynamics, classical linear response theory, and classical statistical mechanical ensemble averaging, with the use of simple quantum corrections.

TL;DR: In this paper, a method for computing the contours of electronic absorption bands from classical equilibrium or nonequilibrium molecular dynamics (or equally for equilibrium systems from Monte Carlo or explicit integration over coordinates) is presented.