Department of Chemistry and Cherry L. Emerson for Scientific Computation, Emory University, 1515 Dickey Drive, Atlanta, Georgia 30322, USA.
J Chem Phys. 2011 Oct 7;135(13):131101. doi: 10.1063/1.3647584.
Using a recent, full-dimensional, ab initio potential energy surface [Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011)] together with rigorous diffusion Monte Carlo calculations of the zero-point energy of the water trimer, we report dissociation energies, D(0), to form one monomer plus the water dimer and three monomers. The calculations make use of essentially exact zero-point energies for the water trimer, dimer, and monomer, and benchmark values of the electronic dissociation energies, D(e), of the water trimer [J. A. Anderson, K. Crager, L. Fedoroff, and G. S. Tschumper, J. Chem. Phys. 121, 11023 (2004)]. The D(0) results are 3855 and 2726 cm(-1) for the 3H(2)O and H(2)O + (H(2)O)(2) dissociation channels, respectively, and 4206 and 2947 cm(-1) for 3D(2)O and D(2)O + (D(2)O)(2) dissociation channels, respectively. The results have estimated uncertainties of 20 and 30 cm(-1) for the monomer plus dimer and three monomer of dissociation channels, respectively.
利用最近的全维从头算势能面[Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011)]以及水三聚物零点能的严格扩散蒙特卡罗计算，我们报告了形成一个单体加水分子二聚体和三个单体的离解能 D(0)。这些计算利用了水三聚物、二聚体和单体的基本精确零点能，以及水三聚物的电子离解能 D(e)的基准值[J. A. Anderson, K. Crager, L. Fedoroff, and G. S. Tschumper, J. Chem. Phys. 121, 11023 (2004)]。3H(2)O 和 H(2)O + (H(2)O)(2)离解通道的 D(0)结果分别为 3855 和 2726 cm(-1)，3D(2)O 和 D(2)O + (D(2)O)(2)离解通道的 D(0)结果分别为 4206 和 2947 cm(-1)。对于单体加二聚体和三个单体的离解通道，结果的估计不确定度分别为 20 和 30 cm(-1)。
