The low-lying doublet electronic excited states of ZrO2-: A symmetry adapted cluster-configuration interaction (SAC-CI) study

被引：2
|
作者：
Chou, Yung-Ching [1 ]
机构：
[1] Univ Taipei, Dept Appl Phys & Chem, 1 Ai Guo West Rd, Taipei 10048, Taiwan
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1122卷
关键词：
ZrO2; anion; ZrO2-; SAC-CI; Electronic excited states; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; WAVE-FUNCTION; EXPANSION; BENZOQUINONE; SPECTRA; SINGLET; CATION; ATOMS;
D O I：
10.1016/j.comptc.2017.10.016
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 low-lying doublet excited states of ZrO2- were studied using the SAC-CI method. The vertical excitation spectrum of ZrO2- was calculated and compared with that of TiO2-. Similar to that for TiO2-, ZrO2- also have a dipole-bound state. The ground electronic state (X(2)A(1)) and the excited states having bound characters (2(2)A(1), 1(2)B(1), and dipole-bound states) were optimized to C-2v structures. The adiabatic electronic affinity of ZrO2 and the adiabatic excitation energies of the three bound excited states were obtained at the SAC-CI level. (C) 2017 Elsevier B.V. All rights reserved.
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页码：40 / 46
页数：7
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