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本研究利用低温间质隔离技术搭配红外光谱仪研究CH3ONO在p-H2间质中的光解产生CH3O。实验观察到位于689.3/694.6cm-1、945.9/951.7cm-1、1041.8cm-1、1224.7cm-1、1235.5cm-1、1347.7cm-1、1365.4cm-1、1427.5cm-1、1519.5cm-1、1522.3cm-1等处的CH3O红外吸收谱线,并分析得出各振动模式分别为电子态E1/2a1对称性的ν6、电子态E1/2a2对称性的ν6、电子态E3/2对称性的ν2、电子态E3/2e对称性的ν6、电子态E1/2e对称性的ν6、电子态E1/2a1对称性的ν5、电子态E3/2对称性的ν2、电子态E1/2对称性的ν2、电子态E3/2e对称性的ν5及电子态E1/2e对称性的ν5。 相似文献
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为研究甲氧基CH_3O的红外吸收光谱,以Nd:YAG激光器为光源,使用间质隔离法对p-H_2间质中的CH_3ONO进行光解,在光解产物中观测到CH_3O和NO的红外吸收谱.其中CH_3O红外吸收谱线及分析所得的各自振动模式分别为:689.3/694.6 cm~(-1),振动模式为电子态E1/2a1对称性的ν6;945.9/951.7cm~(-1),振动模式为电子态E1/2a2对称性的ν6;1041.8 cm~(-1),振动模式为电子态E3/2对称性的ν2;1224.7cm~(-1),振动模式为电子态E3/2e对称性的ν6;1235.5 cm~(-1),振动模式为电子态E1/2e对称性的ν6;1347.7cm~(-1),振动模式为电子态E1/2a1对称性的ν5;1365.4 cm~(-1),振动模式为电子态E3/2对称性的ν2;1427.5cm~(-1),振动模式为电子态E1/2对称性的ν2;1522.3 cm~(-1)振动模式为电子态E1/2e对称性的ν5. 相似文献
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Simulation of the fben d transitions of lanthanide ions in YPO4 using quantum-chemical calculations 下载免费PDF全文
We constructed an effective one-electron Hamiltonian by using the 4f/5d energies and eigenvectors obtained from the first-principles calculation with the relativistic self-consistent discrete variational Slater software package (DV-Xα). From the effective Hamiltonian, we obtained the crystal-field and spin-orbit interaction parameters for the 4f and 5d electrons of lanthanide ions (Ce3+, Pr3+, Nd3+ and Eu3+) doped in YPO4, and these parameters were used to calculate the 4fN-4fN-15d transition. Comparison with experiments shows that the obtained parameters are reasonable and the excitation spectra can be well predicted. 相似文献
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First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides 下载免费PDF全文
The local coordination structures around the doping Yb 2+ ions in sodium and potassium halides were calculated by using the first-principles supercell model.Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb 2+ were calculated to study the effect of the doping on the local coordination structures of Yb 2+.Using the calculated local structures,we obtained the crystal-field parameters for the Yb 2+ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method.The calculated crystal-field parameters were analyzed and compared with the fitted results. 相似文献
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First-principles study of the local structure and crystal field of Yb2+ in sodium and potassium halides 下载免费PDF全文
The local coordination structures around the doping Yb2+ ions in sodium and potassium halides were calculated by using the first-principles supercell model. Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb2+ were calculated to study the effect of the doping on the local coordination structures of Yb2+. Using the calculated local structures, we obtained the crystal-field parameters for the Yb2+ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method. The calculated crystal-field parameters were analyzed and compared with the fitted results. 相似文献
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近年来,国内外研究者们开展了一系列关于无机荧光粉中稀土离子和点缺陷发光性质的第一性原理研究。本文简要介绍作者与合作者们在该研究领域开展的工作与取得的结果。首先,简要介绍稀土发光材料第一性原理研究常用方法,主要包括:基于密度泛函理论和超单胞模型的点缺陷计算以及基于波函数多组态相互作用的激发态计算。然后,从点缺陷的热力学稳定性与发光机理研究以及稀土离子4f→5d跃迁模拟与激发光谱指认两个方面,详细阐述了第一性原理计算在Ce^(3+)和Eu^(2+)离子掺杂荧光粉中的具体应用。最后,对稀土发光材料的第一性原理计算研究领域的机遇和挑战进行了简要总结。 相似文献
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Simulation of the f-d transitions of lanthanide ions in YPO4 using quantum-chemical calculations 下载免费PDF全文
We constructed an effective one-electron Hamiltonian by using the 4f/5d energies and eigenvectors obtained from the first-principles calculation with the relativistic self-consistent discrete variational Slater software package (DV-Xα).From the effective Hamiltonian,we obtained the crystal-field and spin-orbit interaction parameters for the 4f and 5d electrons of lanthanide ions (Ce~(3+),Pr~(3+),Nd~(3+) and Eu~(3+)) doped in YPO4,and these parameters were used to calculate the 4f~N-4f~(N-1) 5d transition.Comparison with experiments shows that the obtained parameters are reasonable and the excitation spectra can be well predicted. 相似文献