In a molecule, theunpaired electronmay occupy an orbital that may be more or less localized on asingle atom, for example, in the methyl radical the unpaired electron is localized almost entirely in a p orbital at right angles to the plane of the molecule. The electron may also be virtually...
paramagnetic resonance/ bond anglestriatomic radicalselectron spin resonanceCO 2-The s and the p density of the sp hybrid orbital of the unpaired electron on the central nucleus of CO2 and BF2 are calculated as a function of the bond angle by the INDO molecular orbital method. The theory ...
The observed geometry reflects the attempt to minimize electron–electron repulsion by maximizing the distance between electrons. Bond angles are determined solely by the number of valence electrons around a central atom. It is instructive to use examples…...
below chemical accuracy for the low-lying states (Fig.2a) and most of the bond lengths in hydride and oxide molecules (Fig.2b, c). Tb and Sn ccECPs are available online in ref.38for broader use. Fig. 2: Scalar relativistic AE UCCSD(T) errors for various Tb core approximations. aTb ...
dihedral angle violation (°) Deviations from idealized geometry Bond lengths (Å) Bond angles (°) Impropers (°) Average pairwise r.m.s.d. (Å)y Heavy Backbone 22.5/31.0z 0.9/0.4 0/0 2.2 0 0.01 0.7 0 0.7 0.4 NMR, nuclear magnetic resonance. *Not used in the calculations, but...
Besides two preferred bond angles of 60° and 120° in Si wires, we find an additional metastable bond angle of 90° in S wires. The equilibrium geometry and electronic structure of these nanowires is shown to change drastically upon electron and hole doping. 展开 ...
overall crystal structure, AEM is also very effective for probing the local chemical variation, such as the Li distribution, element valence state change, alteration of bond angles and so on. Gaoet al.55took advantage of the light-element sensitivity of annular BF-STEM and precisely determined ...
Triply differential cross section for the ionization of inner orbitals of thymine by electron impact is investigated at low impact energy. Results of first and second Born calculations performed at 250 eV incident energy with coplanar asymmetric geometry are compared with recent experiments. The initial...
Calculation results at the all electron (AE-) CCSD(T)/aug(H)-cc-pCVTZ level of theory confirmed its planarity [97]; geometry optimization led to D8h symmetry structure with equal CC bond lengths (1.416 Å), and therefore HOMA = 0.800. Despite being aromatic, COT−2 is unstable...
Bond lengths are in angstroms, angles are in degrees. Values in parentheses were obtained from microwave studies 〈78JA7436〉. The total energy of allene episulfide is −318 547.888 kcal mol−1 〈88RHA235〉. The geometry of thiiranimines obtained at the RHF/6-31G*-level is used as ...