Double ionization energies of HCl, HBr, Cl2 and Br2 molecules: An MRCI study

被引：12

作者：

Streit, Livia ^{[1
]}

Machado, Francisco B. C. ^{[2
]}

Custodio, Rogerio ^{[1
]}

机构：

[1] Univ Estadual Campinas UNICAMP, Inst Quim, BR-13083970 Campinas, SP, Brazil

[2] Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Paulo, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 506卷 / 1-3期

基金：

巴西圣保罗研究基金会;

关键词：

AUGER-ELECTRON SPECTRUM; DOUBLE PHOTOIONIZATION; HYDROGEN-CHLORIDE; CHARGED IONS; SPECTROSCOPY; COINCIDENCE;

D O I：

10.1016/j.cplett.2011.02.047

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：

Accurate double ionization energies (DIEs) for low-lying doubly charged states of HCl, HBr, Cl-2 and Br-2 were calculated using non-relativistic CASSCF/MRCI level of theory with the aug-cc-pVQZ basis set. The results are in excellent agreement with experimental data, presenting absolute average deviations lower than 0.3 eV. Some DIEs not previously assigned or well characterized are discussed. Further improvements can be reached by including relativistic effects. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：22 / 25

页数：4

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