In our laboratory it is one of the molecules we are systematically studying from several view-points, using microwave spectroscopy and molecular Orbitals calculation technics. In this communication we report some results obtained from the application of CNDO/2 calculations using a molecular structure ...
Inner valence molecular orbitals and the structure of X-ray O4,5(Th)-emission spectra of thorium in ThO2 and ThF4 来自 Semantic Scholar 喜欢 0 阅读量: 35 作者:YA Teterin,VA Terekhov,AY Teterin,IO Utkin,L Vukchevich 摘要: The fine structure of XPS lines of electrons of valent and ...
Software for producing probability-based three-dimensional representations of atomic orbitals of the hydrogen atom and other single-electron systems; found on the Advanced Chemistry Collection CD-ROM, 3rd Edition. Keywords (Audience): High School / Introductory Chemistry Keywords (Domain): Physical Chemis...
The localized molecular orbitals (LMOs) of certain quasi-aromatic organic and inor-ganic molecules with six-membered rings have been calculated by virtue of the ab initio methodusing STO-3G and 4-31G basis sets as well as the CNDO/2 method. It is shown that there existsextensively-delocalize...
2 Lens-eye viewTaken using a smartphone camera, these photographs show the view down a microscope of Ranga Dias and Isaac Silvera’s sample, under increasing pressure from left to right. Dias and Silvera describe these images as showing (left) transparent H2, (middle) opaque H2 and (right)...
The latter are derived from the observations that these layers are made up of three different sets of edge-sharing octahedral chains and that strong sigma-bonding interactions between the t2g orbitals occur along each chain direction. From the viewpoint of local chemical bonding, the driving force...
reactions between mesoionic munchnones and beta-nitrostyrenes or phenylacetylene are shown by DFT/BDA/ETS-NOCV analyses of the transition states to be dominated by steric and reactant reorganization factors, rather than the orbital overlap considerations predicted by Frontier Molecular Orbital (FMO) ...
Graphical studies on the relations between the structure and reactivity of conjugated systems: the role of non-bonding molecular orbitals structure reactivity relationgraph transformations/ A3110 General theory of structure, transitions and chemical binding in atoms and molecules A3120 Specific ... D Cve...
Structure and nature of bonding of [C2H5SFe(CO)3]2 The molecular configuration of [C2H5SFe(CO)3]2 has been elucidated from an X-ray analysis. The compound crystallizes with four dimeric molecules in a monoclinic unit cell of symmetry P21/c and dimensions a = 8.98 ± 0.02 ., b = 11.68...
The bonding in the molecule ion VO(H2O)(5)(2+) is described in terms of molecular orbitals. In particular, the most significant feature of the electronic structure of VO2+ seems to be the existence of considerable oxygen to vanadium pi-bonding. A molecular orbital energy level scheme is es...