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Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4- and TcO4-
Su, Jing; Xu, Wen-Hua; Xu, Chao-Fei; Schwarz, W. H. E.; Li, Jun
2013
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669; 1520-510X
Volume52Issue:17Pages:CONCATENATE(Sheet1!I370,-Sheet1!J370)
AbstractThe tetraoxo pertechnetate anion (TcO4-) is of great interest, for nuclear waste management and radiopharmceuticals. To elucidate its electronic structure and to compare with that of its lighter congener MnO4-, the photoelectron and electronic absorption spectra of MnO4- and TcO4- are investigated with density functional theory (DFT) and ab initio wave theory.(WFT). The vertical electron detachment energies (VDEs) of MnO4- obtained with the CR-EOM-CCSD(T) method are, in good agreement with the lowest two experimental VDEs;. the differences are less,, than 0.1 eV, representing a significant improvement over the IP-EOM-CCSD(T) result in the literature. Combining our CCSD(T) and CR-EOM-CCSD(T) results, the first five,VDEs of TeO4- are estimated between 5 and 3 PES spectra expt 10 eV with an estimated accuracy of about +0.2 eV. The vertical excitation Binding Energy (eV) energies are determined by using TD-DFT, CR-EOM-CCSD(T), and AS-PT2 methods. The excitation energies and the assignments of the spectra are analyzed and partly improved. They are compared with reported SAC-CI results and available experimental data. Both dynamic and nondynamic electron correlations are important in the ground and excited states of MnO4- and TcO4-. Nondynamical correlations are particularly relevant in TcO4- for reliable prediction of excitation energies. In TcO4- one Rydberg state interlaces but does not mix with the valence excited states, and it disappears in the condensed phase.
Indexed BySCI
Language英语
Funding Project应物所项目组
WOS IDWOS:000326129000021
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/13964
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Su, Jing,Xu, Wen-Hua,Xu, Chao-Fei,et al. Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4- and TcO4-[J]. INORGANIC CHEMISTRY,2013,52(17):CONCATENATE(Sheet1!I370,-Sheet1!J370).
APA Su, Jing,Xu, Wen-Hua,Xu, Chao-Fei,Schwarz, W. H. E.,&Li, Jun.(2013).Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4- and TcO4-.INORGANIC CHEMISTRY,52(17),CONCATENATE(Sheet1!I370,-Sheet1!J370).
MLA Su, Jing,et al."Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4- and TcO4-".INORGANIC CHEMISTRY 52.17(2013):CONCATENATE(Sheet1!I370,-Sheet1!J370).
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