Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients
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چکیده
منابع مشابه
Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4.
We present Mayer-sampling Monte Carlo calculations of the quantum Boltzmann contribution to the virial coefficients B(n), as defined by path integrals, for n = 2 to 4 and for temperatures from 2.6 K to 1000 K, using state-of-the-art ab initio potentials for interactions within pairs and triplets of helium-4 atoms. Effects of exchange are not included. The vapor-liquid critical temperature of th...
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تاریخ انتشار 2017