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  2. Hückel method - Wikipedia

    en.wikipedia.org/wiki/Hückel_method

    Transition electric dipole, magnetic dipole and electric quadrupole moments interactions result in optical rotation(OR), which can be described by both tensor components and chemical geometries. The in phase overlap of two molecular orbitals yield negative charge while depleting charge out of phase.

  3. Orbital overlap - Wikipedia

    en.wikipedia.org/wiki/Orbital_overlap

    In chemical bonds, an orbital overlap is the concentration of orbitals on adjacent atoms in the same regions of space. Orbital overlap can lead to bond formation. Linus Pauling explained the importance of orbital overlap in the molecular bond angles observed through experimentation; it is the basis for orbital hybridization.

  4. Nephelauxetic effect - Wikipedia

    en.wikipedia.org/wiki/Nephelauxetic_effect

    Because the positive charge of the metal is reduced by any negative charge on the ligands, the d-orbitals can expand slightly. The second is the act of overlapping with ligand orbitals and forming covalent bonds increases orbital size, because the resulting molecular orbital is formed from two atomic orbitals.

  5. Molecular orbital - Wikipedia

    en.wikipedia.org/wiki/Molecular_orbital

    In hydrogen fluoride HF overlap between the H 1s and F 2s orbitals is allowed by symmetry but the difference in energy between the two atomic orbitals prevents them from interacting to create a molecular orbital. Overlap between the H 1s and F 2p z orbitals is also symmetry allowed, and these two atomic orbitals have a small energy separation ...

  6. Valence bond theory - Wikipedia

    en.wikipedia.org/wiki/Valence_bond_theory

    Sigma bonds occur when the orbitals of two shared electrons overlap head-to-head, with the electron density most concentrated between nuclei. Pi bonds occur when two orbitals overlap when they are parallel. [9] For example, a bond between two s-orbital electrons is a sigma bond, because two spheres are always coaxial. In terms of bond order ...

  7. Molecular orbital diagram - Wikipedia

    en.wikipedia.org/wiki/Molecular_orbital_diagram

    In diboron the 1s and 2s electrons do not participate in bonding but the single electrons in the 2p orbitals occupy the 2πp y and the 2πp x MO's resulting in bond order 1. Because the electrons have equal energy (they are degenerate) diboron is a diradical and since the spins are parallel the molecule is paramagnetic. MO diagram of diboron

  8. Atomic orbital - Wikipedia

    en.wikipedia.org/wiki/Atomic_orbital

    The repeating periodicity of blocks of 2, 6, 10, and 14 elements within sections of periodic table arises naturally from total number of electrons that occupy a complete set of s, p, d, and f orbitals, respectively, though for higher values of quantum number n, particularly when the atom bears a positive charge, energies of certain sub-shells ...

  9. Electronic band structure - Wikipedia

    en.wikipedia.org/wiki/Electronic_band_structure

    The second model starts from the opposite limit, in which the electrons are tightly bound to individual atoms. The electrons of a single, isolated atom occupy atomic orbitals with discrete energy levels. If two atoms come close enough so that their atomic orbitals overlap, the electrons can tunnel between the atoms.