Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) from first principles
Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) from first principles
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DOI：
10.1063/1.1423942
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发表时间：
2002-01-22
影响因子：
4.4
通讯作者：
Xantheas, SS
中科院分区：
文献类型：
--
作者：
Burnham, CJ;Xantheas, SS
我们提出了一个水的全原子极化刚性模型的重新参数化。该模型基于早期的“Thole型模型”[J. Chem. Phys. 110，4566（1999）]，由从头算数据对其势能面的两体部分重新参数化组成。极化刚性模型（TTM 2-R）的新参数化再现了前几个（n=2-6）水团簇的结构模式和绝对结合能，
We present a reparametrization of an all-atom polarizable rigid model for water. The model is based on the earlier "Thole-type model" [J. Chem. Phys. 110, 4566 (1999)] and consists of a reparametrization of the two-body part of its potential energy surface from ab initio data. The new parametrization of the polarizable rigid model (TTM2-R) reproduces the structural pattern and absolute binding energies of the first few (n=2-6) water clusters to an impressive (