The Auger spectra and the calculation of double-ionization potentials for H2O and NH3 using the Diffusion Quantum Monte Carlo method

被引：4
|
作者：
Streit, Livia [1 ]
Custodio, Rogerio [1 ]
机构：
[1] Univ Estadual Campinas, UNICAMP, Inst Quim, BR-13083970 Campinas, SP, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 2009年 / 482卷 / 1-3期
基金：
巴西圣保罗研究基金会;
关键词：
ELECTRON SPECTRUM; DIATOMIC-MOLECULES; STATE ENERGIES; IONIZED STATES; SPECTROSCOPY; AMMONIA; VAPOR;
D O I：
10.1016/j.cplett.2009.09.084
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：
Diffusion Quantum Monte Carlo (DQMC) method was used to calculate Auger transitions and vertical double-ionization potentials (DIPs) for water and ammonia. The results for both molecules obtained in simple conditions present deviations of 0.90 eV for the Auger transitions and of 0.88 eV for DIPs with respect to the experimental data. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：148 / 152
页数：5
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