Twoabinitiomethods,CBSQt10—13l, whichisdefinedtoincludecorrectionsfOrbasissettruncationerrors,usesdoublezetapluspolarizationle vel atomicpairnaturalorbitalbasissetstocalculatemolecularself-consistent.field(SCF)energiesandcorre lati0n energies,andthecoupledclustersinglesanddoubles(CCSD)methods[14],whichisamany.b...
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 ...
A simple process flow diagram is presented in Fig. 10 for ease of understanding of the overall process chemistry. The reactor forms a vertical columnar structure with an air plasma torch at the top. Ambient air is fed into the torch using a compressor. The air is then brought into the pla...
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...
NO2 Aging Experiment 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 ...
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...