The molecular and electronic structure of Re2X4(PMe3)4 (X = Cl, Br) were studied by multiconfigurational quantum chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is ...
A. Electronic geometry B. Molecular geometry C. The molecule's polarity (Polar/Non-Polar) HNO2 CH3- CO2 2. Determine the mass of sodium carbonate, Na2CO3, required to make 500.00 mL of 0.09750 M aqueous solution. If you want to post the answers that is fine but I really want to know...
Geometry optimisation of the parent complexes [In(η5-P3C2H2)] and [In(η5-P2C3H3)] gave structural parameters in good agreement with the X-ray data. Attempts to find an energy minimum corresponding to η1-coordination were unsuccessful, the structures reverting to the η5-coordination...
The theoretical total mass attenuation coefficients, mu/rho, of composite materials containing hydrogen, carbon and oxygen have been computed in the energy range from 10 keV to 5 MeV. The computed values of mu/rho have been related to the weight fractions of the constituent elements and the ...
The structure of the title compound C 13 H 9 Br 2 N has been determined with Mo K α 1 diffractometer data, and refined by full-matrix least squares to R = 0.061 for 888 observed reflections. The crystals are monoclinic: space group P 2 1 / a , a = 24.912(13), b = 5.877(1)...
Electronic structure of atoms and molecules Exotic atoms and molecules Macromolecules and clusters Ultracold gases Latest Research and Reviews Topological dynamics and correspondences in composite exceptional rings Exceptional points are non-Hermitian singularities where both eigenvalues and their correspond...
Electronic structure computations were performed to elucidate the power law difference between C60 and Ho3N@C80. The equilibrium geometry of the Ho3N@C80’s isomers was computed at the DFT/PBE055 level (see computational details in S.I.). The starting geometries were obtained by adding the Ho...
Maximum overlap molecular orbitals in electron deficient CH 5+ and B 2H 6 moleculesboron compoundsinorganic molecule electronic structure... Z.B. Maksi,M. Randi - 《Journal of Molecular Structure》 被引量: 1发表: 1970年 Looking at orbitals in the laboratory: The experimental investigation of mol...
X-ray triggered non-local processes, such as Intermolecular Coulombic Decay, are shown here to selectively probe solvation-shell molecules in solution and provide new information on their electronic structure and on ion-pair formation. Rémi Dupuy , Tillmann Buttersack & Hendrik Bluhm Article 13 ...
The CuI d orbital splitting pattern correlates with its distorted T-shaped ligand field geometry and accounts for the observed low g value of CuZ in EPR. The dominantly localized electronic structure description of the CuZ site results from interactions of CuII with the two additional Cu's of ...