Molecular Orbital Overlap Population Molecular Orbital Resonance Theory Molecular orbital theory Molecular orbital theory Molecular Orbital Valence State Molecular Orbital-Valence Bond Molecular orbitals Molecular Organic Light Emitting Diode Molecular Oriented Membrane ...
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...
A semiempirical MO method based on localized fragment orbitals has been developed, which is particularly suited for the construction of orbital correlation diagrams for the discussion of the electronic structure of complex molecules in terms of fragments and their interactions. The method allows for the...
Indeed, overlapping the orbitals produces molecular orbitals. The bond formed head-on overlapping between atomic orbitals is called a sigma (σ) bond, which is created by adding two atomic orbitals. Since the electron in a molecular orbital is more stable with respect to the electron in the ...
The antibonding molecular orbital has a nodal plane between the two atoms. The antibonding molecular orbital is symbolized by σ*, (“sigma-star”). Figure 1.11 shows the energy of the σ and σ* molecular orbitals relative to the energy of the 1 s orbitals of the hydrogen atoms. As we ...
The molecular orbital surfaces of HOMOs and LUMOs of CDHis•CTC•CDHis complex are shown in Fig. 7d. The HOMO orbitals still locate on the His moieties in CDHis molecule, but the LUMO orbitals transfer to the A ring in CTC, which leads to the evolution of emission wavelength. Besides...
摘要: Outlines the prediction of orbital symmetries from Lewis structures using bond orbitals and group theory. Keywords (Audience): Upper-Division UndergraduateKeywords (Domain): Physical ChemistryKeywords (Subject): Group Theory / Symmetry 展开 DOI: 10.1021/ed054p531 被引量: 4 年份: 1977 收...
(OCP) to 0.4 V, suggesting the increasing valence states of Co atoms. This probably results from the delocalization of the unpaired electron in the 3dx2–y2orbital and spontaneous charge transfer from Co (II) to the oxygen 2p orbital in O2to form an *OOH intermediate on the Co site...
The electrical properties, such as molecule orbital, band structure and density of states, are secondary factors. From −20 °C to −5 °C, the viscosity, the interaction energy between natural ester and water are the main influencing factors where the breakdown voltage declines with the ...
the PBE functional was employed to explain a weak interaction ruled by hydrogen bonding and van der Waals interactions46,47,48. The double numerical quality basis set with the polarised orbital (DNP) was applied to describe all electron Kohn-Sham functions, where the 2s and 2p orbitals are emp...