Assessment of split-charge equilibration model for development of polarizable force fields

作者：Smirnov Konstantin S

来源：Modelling and Simulation in Materials Science and Engineering, 2015, 23(7): 074006.

DOI：10.1088/0965-0393/23/7/074006

• charge equilibration
• force field
• water clusters
• dipole
• electrostatic potential
• response characteristics

Performance of split-charge equilibration model (SQE) for force field development was tested by computing static and response characteristics of water clusters. Results of the study show that SQE yields reliable results for the molecular electrostatic potential, dipole, and polarizability of clusters of increasing size. Intermolecular charge transfer needs to be considered for hydrogen bonded systems in order to accurately reproduce the dipole versus system size behavior. It was found that the model quantitatively mimics the IR intensities of intermolecular vibrational modes, but fails in the computation of the IR and Raman intensities of intramolecular vibrations. The response of charge distribution to perturbation by point charge is confidently modeled by SQE in the conditions corresponding to the linear-response regime.

• 出版日期2015-10