The Development of Effective Classical Potentials and the Quantum Statistical Mechanical Second Virial Coefficient of Water
The second virial coefficient of water is calculated at low temperature by considering full quantum statistical mechanical effects. At low enough temperatures experimental results are limited and molecular models can be used for accurate extrapolation. In doing so, one must separate inaccuracies of the intermolecular potential from limitations of simulation such as the neglect of higher-order quantum corrections. Effective classical potentials may be used to understand the limitations of classical simulation. In this work we calculate the exact quantum statistical mechanical second virial coefficient and find that using a simple form for the effective classical potential introduced by Miller we are able to reproduce the exact quantum statistical results. This approach provides a significant improvement to conventional first order expansions of the second virial coefficient.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15008752
- Report Number(s):
- PNNL-SA-36664; KC0301020; TRN: US200426%%890
- Journal Information:
- Journal of Chemical Physics, Vol. 117, Issue 14; Other Information: PBD: 8 Oct 2002
- Country of Publication:
- United States
- Language:
- English
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