Publication: An efficient water force field calibrated against intermolecular THz and Raman spectra
An efficient water force field calibrated against intermolecular THz and Raman spectra
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Sidler, D., Meuwly, M., & Hamm, P. (2018). An efficient water force field calibrated against intermolecular THz and Raman spectra. Journal of Chemical Physics, 148(24), 244504. https://doi.org/10.1063/1.5037062
Abstract
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Abstract
A polarizable water model is presented which has been calibrated against experimental THz and Raman spectra of bulk water. These low-frequency spectra directly probe the dynamics, and thereby intermolecular interactions, on time scales relevant to molecular motions. The model is based on the TL4P force field developed recently by Tavan and co-workers [J. Phys. Chem. B 117, 9486 (2013)], which has been designed to be transferable between different environments; in particular, to correctly describe the electrostatic properties of both t
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- Sidler, David
- Meuwly, Markus
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Sidler, D., Meuwly, M., & Hamm, P. (2018). An efficient water force field calibrated against intermolecular THz and Raman spectra. Journal of Chemical Physics, 148(24), 244504. https://doi.org/10.1063/1.5037062
