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The classical and quantum-mechanical free energy of solid (lennard-jones) argon

✍ Scribed by K. Singer; W. Smith

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
371 KB
Volume
140
Category
Article
ISSN
0009-2614

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✦ Synopsis

The classical and quantum-mechanical free energies of crystalline (fee) 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.

In this Letter we report an efficient and accurate method for the calculation of the classical and quantum-mechanical (Helmholtz) free energy within the limits of Boltzmann statistics. We also compare the -in principle -exact quantum corrections, computed by means of path integral Monte Carlo (PIMC), with the approximate values obtained by the harmonic approximation (HA) and by the fi* term in the Wigner-Kirkwood (WK) expansion for solid fee Lennard-Jones (LJ) argon at two state points A and B: A: V,=23ml, T=40K or p*= 1.0339, T*=O.3339 ; B: V,,, = 23.8 ml, T=60K or p*=O.9989, T*=O.5008.

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