An argon matrix effect on the geometry and infrared spectrum of the agostic complex H2C=TiHF was simulated within the framework of IEF-PCM at the B3LYP and... Y Bian,H Li,G Liu,... - International Conference on Physical & Numerical Simulation of Material Processingicpns 被引量: 0发表: ...
In the case of ONNSO the calculation was used predictively since its vibrational spectrum has not been completely assigned.doi:10.1016/0166-1280(90)85069-YS. A. MaluendesA. H. JubertE. A. CastroElsevier B.V.Journal of Molecular Structure Theochem...
Weng, Y. X., Li, L., Liu, Y., Wang, L. & Yang, G. Z. Surface-binding forms of carboxylic studied by the interface-sensitive transient triplet-state molecular probe. J. Phys. Chem. B. groups on nanoparticulate 107, 4356–4363 (2003). TiO2 surface 32. Machocki, A. et al. ...
Journal of Molecular ModelingK.-M. Ho et al., Nature 392 , 582 (1998)K.-M. Ho, A. A. Shvartsburg, B. Pan, et al., Nature 392 , 582 (1998).Ho, K.M., Shvartsburg, A.A., Pan, B., Lu, Z.Y., Wang, C.Z., Wacker, J.G., Fye, J.L., Jarrold, M.F. (1998)...
Hence, when the QTF geometry and the beam quality are determined, there is an optimal excitation optical power maximizing the SNR. Thanks to the new QTF design and the custom LD module, the reported sensor exploits as much optical power as possible to improve the detection sensitivity without ...
Fig.5 The frontier molecular orbital of M3. 图5 中间体M3的前线轨道 4 结论 本文采用DFT 方法计算优化得到稳定中间体,过渡 态,内禀坐标IRC 分析,确定主要反应途径和主要产物。 (1) 优化得到了BrO 与 NO 2 反应中的6 个稳定中间 体和5 个过渡态,并且6 个稳定中间体中有4 个是首次 报道。计算了...
theoreticallystudiedwithDFT(B3LYP)andMP2.Thegeometryandenergyofreactants,transitionalstatesand productswereoptimizedatthe6—311G(d,p)and6—311++G(d,p)levels.BasedonIRC,thecalculatedresults indicatedthatreaction(1)and(2)arealltheconcertedone-stepprocesses.Theenergybarrierandenthalpyforthe reactionswerealso...
The crystal and molecular structure of Ni(NO2)(NO)(PMe3)2 has been determined by single-crystal X-ray diffraction at 293 and 135 K. This compound crystallizes in the monoclinic space group C2h5 - P21/c with four molecules in a unit cell of dimensions a = 7.751 (2) , b = 12.611 (...
The molecular structures of 2 and 5 have been determined by single-crystal X-ray diffraction. Compound 2 displays square planar coordination with the catecholate ligands forming overlapping "dimer pairs" with π-π and OPt interactions. In contrast, 5 has distorted square planar geometry together ...
The AMF is computed using a radiative transfer model (RTM), and depends on the (a priori) vertical trace gas profile, the GOME-2 viewing geometry, and the surface properties, as well as on cloud and aerosol properties. The accuracy of the AMF is mostly limited by the current knowledge ...