Diffusion quantum Monte Carlo calculation of the binding energy of positronium hydroxide

被引:23
作者
Yoshida, T [1 ]
Miyako, G [1 ]
Jiang, N [1 ]
Schrader, DM [1 ]
机构
[1] MARQUETTE UNIV, DEPT CHEM, MILWAUKEE, WI 53201 USA
关键词
D O I
10.1103/PhysRevA.54.964
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Using the diffusion quantum Monte Carlo method, the binding energy of positronium hydroxide (alternatively, the positronium affinity of the hydroxyl radical) has been calculated at a new level of accuracy and found to be 0.63+/-0.15 eV. Using the same methods, we also calculate the electron affinity of the hydroxyl radical to be 1.86+/-0.14 eV, which is in agreement with the experimental value. To the authors' knowledge, this is the only calculation of these quantities for which this essential consistency is demonstrated.
引用
收藏
页码:964 / 966
页数:3
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