Ab initio study of intermolecular potential of H2O trimer
Ab initio study of intermolecular potential of H2O trimer
复制标题
H2O三聚体分子间势的从头算研究
DOI：
--
复制
发表时间：
1991
期刊：
影响因子：
--
通讯作者：
S. Scheiner
中科院分区：
文献类型：
--
作者：
G. Chałasiński;M. Szczęśniak;P. Cieplak;S. Scheiner
从Heitler-London交换、SCF变形、诱导和分散非加性等方面分析了水三聚体相互作用能的非加性贡献。非加和性主要来源于极化引起的超临界流体形变效应。然而，极化并不作为一个普遍的机制，在水中的非加和性。例如，在双施主配置中，海特勒-伦敦交换贡献是最重要的，极化产生错误的符号。相关效应对非加性没有显著影响。还提供了对电位的详细分析。将现有的两体势及其分量与现有的从头算势（MCY）以及经验势（RWK 2，TIP，SPC）进行比较。提出了提高这些潜力的途径。
Nonadditive contribution to the interaction energy in water trimer is analyzed in terms of Heitler–London exchange, SCF deformation, induction and dispersion nonadditivities. Nonadditivity originates mainly from the SCF deformation effect which is due to electric polarization. However, polarization does not serve as a universal mechanism for nonadditivity in water. In the double‐donor configuration, for example, the Heitler–London exchange contribution is the most important and polarization yields the wrong sign. Correlation effects do not contribute significantly to the nonadditivity. A detailed analysis of the pair potential is also provided. The present two‐body potential and its components are compared to the existing ab initio potentials (MCY) as well as to empirical ones (RWK2,TIP,SPC). The ways to improve these potentials are suggested.