The NO2+NO2^- electron transfer reaction was studied with DFT-B3LYP method at 6-311+G^* basis set level for the eight selected structures:four species favor the structure of "head to head".The geometry of transition state was obtained by the linear corrdinate method.Three parameters,non-...
Determine its electron geometry, the number of non-bonding domains on the central atom, and the polarity of the molecule. Draw the Lewis structure for SO2. Determine its electron geometry, the number of non-bonding domains on the ce...
Additionally, the geometry of transition state is also obtained with the linear coordinate method. Also the activation energy, the coupling matrix element and the rate constant of the ET reaction are calculated. 展开 关键词: Density functional theory Electron transfer reaction Encounter complex ...
Electronic wavefunctions have been obtained as a function of geometry for a S atom bonded to Ni clusters consisting of 1 to 4 atoms designed to model bondi... SP Walch,WAG Iii - 《Surface Science》 被引量: 53发表: 1978年 加载更多研究...
The structure obtained by X-ray diffraction studies of compound 1ClO4 shows that the Ag(III) centre is tet- racoordinated and exhibits a nearly square planar geometry, in which the aryl moiety and three amine N atoms are coplanar with the silver centre (Fig. 2b). The Ag–C bond length...
The geometry and epitaxial relationships of interfaces generated during the early-stage oxidation of Cu(1 0 0) surfaces were studied using transm... W G.,Zhou - 《Acta Materialia》 被引量: 8发表: 2009年 Solution-phase epitaxial growth of quasi-monocrystalline cuprous oxide on metal nanowires ...
The convergence criteria for the electronic structure and the geometry were 10−4 eV and 0.02 eV/Å, respectively. We used the Gaussian smearing method with a finite temperature width of 0.01 eV in order to improve the convergence of states near the Fermi level. References 1. ...
In a covalent molecule, there are two types of electron pairs and that are lone pairs and bond pairs. The lone pairs in the molecule do not take participate in the bonding while the bond pairs in the molecule take participation in the bonding....
What is the electron-pair geometry and molecular geometry of: a) ClF2+? b) SOBr4? a) What is the relationship between subshells, shells, orbitals, and energy levels? b) Where are the valence electrons found? What is the nuclear binding...
Self-Assembled Fibers of a Discotic Phthalocyanine Derivative: Internal Structure, Tailoring of Geometry, and Alignment by a Direct Current Electric Field Self-assembled fibers of a discotic phthalocyanine derivative: internal structure, tailoring of geometry, and alignment by a direct current electric ...