Ab initio three-body interactions for water. I. Potential and structure of water trimer
Ab initio three-body interactions for water. I. Potential and structure of water trimer
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水的从头开始三体相互作用。
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
K. Szalewicz
中科院分区：
文献类型：
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作者：
E. Mas;R. Bukowski;K. Szalewicz
用Hartree-Fock方法和微扰理论计算了7533个三聚体的几何构型，得到了一个新的水分子的从头算三体势。然后将计算出的非加性能量拟合到包含短程交换贡献和阻尼诱导项表示的物理动机分析公式中。据我们所知，这是第一次短程非加性相互作用已明确包括在潜在的水。拟合的非加性电位，然后施加，连同一个准确的从头算对电位，SAPT-5s，水三聚体的结构和能量的非加性的影响进行评估。
A new ab initio three-body potential for water has been generated from the Hartree–Fock method and symmetry-adapted perturbation theory calculations performed at 7533 trimer geometries. The calculated nonadditive energies were then fitted to a physically motivated analytic formula containing representations of short-range exchange contributions and damped induction terms. To our knowledge, this is the first time the short-range nonadditive interactions have been explicitly included in a potential for water. The fitted nonadditive potential was then applied, together with an accurate ab initio pair potential, SAPT-5s, to evaluate the effects of nonadditivity on the structure and energetics of water trimer.