The classical and quantum-mechanical free energy of solid (lennard-jones) argon |
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| Affiliation: | 1. CeMM Research Center for Molecular Medicine of the Austrian Academy of Sciences, Lazarettgasse 14, AKH BT 25.3, 1090 Vienna, Austria;2. Cancer Systems Biology Laboratory, The Francis Crick Institute, London NW1 1AT, UK;3. School of Cancer and Pharmaceutical Sciences, King’s College London, London SE1 1UL, UK;4. Christian Doppler Laboratory for Chemical Epigenetics and Antiinfectives, CeMM Research Center for Molecular Medicine of the Austrian Academy of Sciences, 1090 Vienna, Austria;1. Faculty of Applied Physics and Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland;2. School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK;3. TASK Computer Centre, Gdansk University of Technology, Narutowicza 11/12, 80-952 Gdańsk, Poland;1. Géosciences Montpellier, Université Montpellier & CNRS, 34095 Montpellier, France;2. Laboratoire Magmas et Volcans, Université B. Pascal & CNRS, 63000 Clermont-Ferrand, France;1. Department of Chemical Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8603, Japan;2. Technical Center, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, 464-8603, Japan;1. Jiangsu Key Laboratory for Design & Manufacture of Micro/Nano Biomedical Instruments, Department of Mechanical Engineering, Southeast University, Nanjing, 210096, People''s Republic of China;2. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA |
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| Abstract: | The classical and quantum-mechanical free energies of crystalline (fcc) argon were determined at two state points by classical and path integral Monte Carlo methods. The quantum corrections to the free energy, energy and pressure so obtained are compared with corrections based on the harmonic approximation and the first-order term in the Wigner-Kirkwood expansion. |
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