Recent relativistic calculations on the uranyl ion suggest that the low wave numbers of the first electron transfer bands are due to a bonding 5f-like orbital containing the two loosest bound electrons. Comparison with UF 6 makes it more likely that if indeed σ u (and not π u) is the ...
highest occupied molecular orbital [‚hī·əst ¦äk·yə·pīd mə¦lek·yə·lər ′ȯr·bə·təl] (physical chemistry) The highest-energy molecular orbital that is occupied by electrons. Abbreviated HOMO. McGraw-Hill Dictionary of Scientific & Technical Terms, 6E, Co...
Investigation of the highest occupied molecular orbital of propene by binary (e, 2e) spectroscopyTheoretical or Mathematical, Experimental/ binding energydensity functional theoryelectron impact ionisationelectron spectraHF calculationsmolecular electronic states...
Define Highest priority. Highest priority synonyms, Highest priority pronunciation, Highest priority translation, English dictionary definition of Highest priority. sorting according to quality; the assignment of degrees of urgency to decide the order of
Generally, HTMs have the following features: i) high optical transmittance to prevent the waste of photon energy in HTMs; ii) suitable energy level structures, that is, the highest occupied molecular orbital (HOMO) energy level of HTMs must be aligned with the VBM of perovskite, which is ...
The Hubbard [Math Processing Error]U is necessary to capture the multi-reference character of the ground-state, placing oxyHc in the limit of a true quantum entangled singlet in the limit of the Heitler-London model, while the highest occupied molecular orbital has been shown to provide a ...
The calculated quantum chemical parameters include the highest occupied molecular orbital (HOMO), the energy of the HOMO, dipole moment and partial atomic charges,etc.The calculated molecular properties were compared across the structures of the four compounds in order to identify trends related to ...
The spectra of the planar derivatives closely resemble these of the related compounds previously analysed, the main satellites deriving from the transition between the highest occupied molecular orbital (HOMO, localized at the donor-ring moiety) towards the lowest unoccupied one (LUMO, localized at ...
Ning C G,Ren X G,Deng J K,et al.Investigation of the highest occupied molecular orbital of1,3-cyclohexadiene by a(e,2e)spectrometer. Chemical Physics Letters . 2005Ning;C;G;Ren;X;G;Deng;J;K;et;al.Investigation of the highest occupied molecular orbital of1,3-cyclohexadiene by a(e,2e...
For the isolated molecule, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are not predicted to interfere destructively through symmetry21 or connectivity22 arguments (Supplementary Section 8). Instead, electronic interference at the graphene edges leads ...