Discretized path integral molecular dynamic simulations with quantum exchange of two electrons in molten potassium chloride.

摘要

This study presents the use of Feynman’s Quantum Path Integral (QPI) approach in the Molecular Dynamic Simulation of two electrons in molten KCl. In this research, we have successfully implemented an original technique to tackle the questions of spin dependent quantum exchange phenomenon between two electrons. It was found that two electrons with antiparallel spins form a stable bipolaronic complex and those with parallel spins repel each other and form two dissociated or singlet states. Calculations of the average energies compare well with previous computational findings by Selloni et al. who used a direct integration of the time dependent Schrodinger equation. The radial distribution function illustrated clearly that the triplet state nests itself among the cations, namely K+. The electron-electron separation distance was found to be ∼3.5 A for the triplet state and the singlet case showed the electrons being repelled as far as possible; namely half the size of the simulation cell ∼7 A.