文章基本信息

标题：A Theoretical Study on the Excited States of the KCCH Radical
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作者：Haifeng Zhang ; Jiubo Cui ; Xiaodong Zhao 等
期刊名称：E3S Web of Conferences
印刷版ISSN：2267-1242
电子版ISSN：2267-1242
出版年度：2020
卷号：165
页码：1-4
DOI：10.1051/e3sconf/202016505030
出版社：EDP Sciences
摘要：Based on the C2v symmetry, the low-lying electronic states of the KCCH radical was studied in the complete active pace self-consistent field (CASSCF) and multi-configurational second-order perturbation theory (CASPT2) methods. For the low-lying electronic states of KCCH, the calculated harmonic vibrational modes are in agreement with theoretical reports. Moreover, the electron transitions of KCCH, from X 1 Σ to 2 1 Σ , 1 1 Π, 2 1 Π, 1 1 Σ - , 1 3 Σ , 1 3 Π, 2 3 Π and 1 3 Σ - , are predicted at 5.43, 5.59, 7.87, 5.50, 5.15, 5.73, 5.53 and 6.82 eV, respectively. The CASSCF/CASPT2 potential energy curves (PECs) were calculated for K -loss dissociation from the 1 3 Σ , 2 3 Σ ,1 3 Π ,2 1 Σ, 1 1 Π and 2 1 Π states. Analyses of electron transition and dissociation curves show the ionic properties in the metal–ligand bond for KCCH. The dissociation energy of the KCCH (X 1 Σ )→CCH-(1 1 Σ) K (S 0 ) is 4.423 eV at the CASSCF/CASPT2 level.