Vertical triple ionization with diffusion quantum monte carlo

被引：2
|
作者：
Angelotti, W. F. D. [1 ]
Batista, W. R. [2 ]
Granato, A. C. [3 ]
机构：
[1] Univ Fed Triangulo Mineiro, Inst Ciencias Tecnol & Exatas, Dept Matemat Aplicada, BR-38064200 Uberaba, MG, Brazil
[2] Univ Fed Triangulo Mineiro, Inst Ciencias Tecnol & Exatas, Dept Fis Aplicada, BR-38064200 Uberaba, MG, Brazil
[3] Univ Fed Triangulo Mineiro, Inst Ciencias Tecnol & Exatas, Dept Engn Quim, BR-38064200 Uberaba, MG, Brazil
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 20期
关键词：
diffusion quantum Monte Carlo; vertical triple ionization; water; IONIZED STATES; RANDOM-WALK; PHOTOIONIZATION; DISSOCIATION; MOLECULES;
D O I：
10.1002/qua.24221
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The vertical triple ionization potential is calculated using the diffusion quantum Monte Carlo (DQMC) method for several states of the water molecule. The results are in good agreement with theoretical data presented in the literature. The results demonstrate that the DQMC method is capable of balancing the effects of relaxation and electronic correlation. (C) 2012 Wiley Periodicals, Inc.
引用
收藏
页码：3371 / 3373
页数：3
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