calculations (atoms and molecules) A3640 Atomic and molecular clusters A3120J Local density approximation (atoms and molecules) A3120C Coupled cluster calculations (atoms and molecules) A3120T Electron correlation and CI calculations (atoms and molecules) A3310G Vibrational analysis (molecular spectra)...
Electron spin resonance and irradiation by γ-rays at 77 °K or at room temperature were used to study the removal of alumina from the Y type zeolite framework by heat treatment in a deep bed geometry. X and Q band ESR spectra were recorded at 77 °K and showed respectively 12 and 16...
The 1,4-dibora-2,5-cyclohexadiene FcB[CHCH]2BFc ( 1h ) (FcH = Fe(C5H5)2) is reduced by sodium amalgam to produce diamagnetic Na2[FcB[C2H2]2BFc] containing a novel 6-electron anion. 17 transition metal complexes ( 4 - 8 ) of Co, Rh, Ni, a... GE Herberich,B Heßner - ...
Draw the Lewis structure for Cl2O and provide the following information. a. number of bonding electron pairs b. number of nonbonding electron pairs c. electron geometry d. molecular geometry e. approximate bond angle Predict the geometry (molecular shape) and bo...
The effects of the fluoride ion concentration, the anodic potential, and the oxidation time on the formation of the titanium dioxide nanostructures on titanium mesh with complex geometry were investigated. The anodized titanium mesh was characterized by field emission scanning electron microscope and in...
An interesting feature is that half of the channels are empty due to the specific geometry of the SnO3 units—the lone electron pair of the tin atoms "protrudes" in these channels thus preventing the insertion of A+. The new phases have also been characterized by infrared and ...
The 1,4-dibora-2,5-cyclohexadiene FcB[CHCH]2BFc ( 1h ) (FcH = Fe(C5H5)2) is reduced by sodium amalgam to produce diamagnetic Na2[FcB[C2H2]2BFc] containing a novel 6-electron anion. 17 transition metal complexes ( 4 - 8 ) of Co, Rh, Ni, a... GE Herberich,B Heßner - ...
The ab initio VASP calculations for the nominal stoichiometries include the geometry optimization of the initial structural models, enthalpies of formation, and the electronic and phonon density of states. Comparison of the chemical bonding of the structural models is performed via the electron ...
Due to the explicit consideration of specific solute-solvent interactions, the electron correlation effect is significant in the discrete-continuum model. Furthermore, from the gas phase to the solution, the large changes of geometries of hydrated solutes caused by the continuum field suggest that ...