structure (organic substances)electron spectra, ESCA (organic substances)No abstract is available for this article.doi:10.1002/chin.197809070Fujii, TsuneoSuzuki, SatoshiJohn Wiley & Sons, LtdChemischer Informationsdienst
We present the results of a self‐consistent charge and configuration molecular orbital (SCCC‐MO) calculation undertaken for the PF3molecule using a basis set of 3s, 3p, and 3dphosphorus and the fluorine 2sand 2patomic orbitals. The positions of the predicted occupied MO energies agree well wi...
--->I'd assume 2px and 2py, assuming that the premise that the 2pz AOs form the sigma 2p MO (as answered in 1a and 1b) is correct. d) Write the orbital occupancy for O2. --->No idea but could it be asking for electron configuration? As for e-h those all seem right or mak...
carrier-envelope phase stable NIR field is focused into a gas cell with a 2 mm path length and filled with 10 torr of CH3Br. The valence molecular orbital configuration of CH3Br is given by (a1)2(e)4. The intensity reached by the NIR ...
We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is thus applicable to both Hartree-Fock and density functional orbitals. One of the measures, the y diagnostic, ranges from y = 0 (perfec...
In the series H2C = O > H2C = S > H2C = Se the difference in energy between the HOMO and the SOMO decreases (3.63, 2.44, and 2.35 eV, respectively).35From these data it follows that the donor properties of the lone pair and theπorbital increase in the series H2C = O > H2C...
Revealing the molecular structure of single-molecule junctions in different conductance states by fishing-mode tip-enhanced Raman spectroscopy. Nat. Commun. 2, 305 (2011). Article CAS Google Scholar Guo, C. et al. Molecular orbital gating surface-enhanced Raman scattering. ACS Nano 12, 11229–...
Ab Initio molecular orbital calculations are performed at the B3LYP/6-31G(d)/HF/3-21G(d) calculation level on graphite and oxygen intermediates on and near the edges of graphite. The results are in agreement with experimental data for structural geometry parameters, vibrational frequencies, and,...
Ab initio calculations including electron correlation for the minimum energy path of the (1A1) CH2+(1Σ (independent electron pair approximation with pair natural orbitals), the PNO–CI (pair-natural-orbital configuration interaction) and the CEPA–PNO (... D Jeziorek,B Żurawski - 《Interna...
Although OSTs and NGTs differ in the type of donor substrate (lipid-bound sugars for OSTs versus nucleotide-bound sugars for NGTs), they are both inverting GTs, i.e. they catalyze the formation of a glycosidic bond with inversion of configuration of the donor anomeric carbon22,23. They als...