Accurate structures and binding energies for small water clusters: The water trimer
Accurate structures and binding energies for small water clusters: The water trimer
复制标题
小水团簇的精确结构和结合能：水三聚体
DOI：
10.1063/1.478908
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发表时间：
1999
影响因子：
4.4
通讯作者：
C. Janssen
中科院分区：
文献类型：
--
作者：
I. Nielsen;E. T. Seidl;C. Janssen
用二阶MO/ller-Plesset(MP2)微扰理论，采用关联相容基组aug-cc-pVXZ(X=D，T，Q，5，6)，研究了水三聚体势能面上的整体极小值，其中最大的包含1329个基函数.对结合能和平衡结构作了明确的预测，并提出了简谐振动频率的改进值。通过外推在AUG-CC-pVQZMP2几何构型下计算的MP2关联能，得到冻结核MP2结合能为15.82±0.0 5 −1。在AUG-CC-PCV5Z基组中引入核关联，使结合能增加0.08kcal −1，在考虑核关联和高阶关联效应后，得到水三聚体的经典结合能为15.9±0.2 kcal −1。对−5.43 kcal −1进行了零点振动修正。
The global minimum on the water trimer potential energy surface has been investigated by means of second-order Mo/ller-Plesset (MP2) perturbation theory employing the series of correlation-consistent basis sets aug-cc-pVXZ (X = D, T, Q, 5, 6), the largest of which contains 1329 basis functions. Definitive predictions are made for the binding energy and equilibrium structure, and improved values are presented for the harmonic vibrational frequencies. A value of 15.82±0.05 kcal mol−1 is advanced for the infinite basis set frozen core MP2 binding energy, obtained by extrapolation of MP2 correlation energies computed at the aug-cc-pVQZ MP2 geometry. Inclusion of core correlation, using the aug-cc-pCV5Z basis set, has been found to increase the binding energy by 0.08 kcal mol−1, and after consideration of core correlation and higher-order correlation effects, the classical binding energy for the water trimer is estimated to be 15.9±0.2 kcal mol−1. A zero-point vibrational correction of −5.43 kcal mol−1 has bee...