Twoabinitiomethods,CBSQt10—13l, whichisdefinedtoincludecorrectionsfOrbasissettruncationerrors,usesdoublezetapluspolarizationle vel atomicpairnaturalorbitalbasissetstocalculatemolecularself-consistent.field(SCF)energiesandcorre lati0n energies,andthecoupledclustersinglesanddoubles(CCSD)methods[14],whichisamany.b...
In addition, in the low energy range of −8 to −5 eV, there are many orbital hybridization of N and O atoms. However, it can be seen that there is no other orbital hybridization between WSe2 and NO2 gas except at 4 eV from the PDOS diagram, indicating that the electron ...
收稿日期:2013-04-23;修回日期:2013-06-10 基金项目:国家自然科学基金(21103147);江苏高校优势学科建设工程资助项目 作者简介:王桂荣(1979—),女,实验师,物理化学专业,E-mail:yxywgr@126 第30卷第9期 2013年9月28日 计算机与应用化学 ComputersandAppliedChemistry Vol.30,No.9 September28,2013 BrO与NO 2 ...
The schematic diagram of NO2 aging experimental device with volume of 2.5 L is shown in Figure 1. First, the researcher prepared four identical desiccators (Supin, Nantong, China), and then placed the excess anhydrous CaCl2 into the desiccants, which was dried in a sealed environment for 48...
The C4 + C4 topological diagram suggests that these COFs should have well-aligned 2D sheets and uniform channels with theoretical pore sizes of 1.26 nm. To verify the effect of bimetallic phthalocyanines in the topology, the corresponding model compound and synthetic routes are shown in Figures S1...
Interpretation of the magnetic behaviour leads to an electronic energy level diagram which locates the highest energy electrons for the dimer in the orbital sequence σ2π4δ2δ*2π*2 (in the Molecular Orbital approach), consistent with the presence of a plain Ru(II)-Ru(II) double bond [...
Figure 8. The schematic diagram of NO2 physical-to-chemical adsorption transition on Janus WSSe monolayer caused by the introduction of Se vacancy. The blue arrows at the opposite corners represent the direction of the imposed compression strain. 3. Conclusions Owing to the potential environmental...
Interpretation of the magnetic behaviour leads to an electronic energy level diagram which locates the highest energy electrons for the dimer in the orbital sequence σ2π4δ2δ∗2π∗2 (in the Molecular Orbital approach), consistent with the presence of a plain Ru(II)-Ru(II) double...