2025年1月25日 · Hence the molecular orbital theory of bonding is a delocalized approach. Molecular orbitals are constructed using linear combinations of atomic orbitals (LCAOs), which are usually the mathematical sums and differences of wave functions that describe overlapping atomic orbitals. Atomic orbitals interact to form three types of molecular orbitals.

Hence the molecular orbital theory of bonding is a delocalized approach. Molecular orbitals are constructed using linear combinations of atomic orbitals (LCAOs), which are usually the mathematical sums and differences of wave functions that describe overlapping atomic orbitals. Atomic orbitals interact to form three types of molecular orbitals.

2023年1月11日 · The generation of localized molecular orbitals (LMOs) from canonical or delocalized molecular orbitals (DMOs) will be illustrated by modeling the π-electrons of 1,3-butadiene as particles in a one-dimensional box (PIB). Solving Schrödinger's equation for this application yields the familiar sine function for the canonical orbitals.

Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over an entire molecule and have the symmetry of the molecule. Localized orbitals may then be found as linear combinations of the delocalized orbitals, given by an appropriate unitary transformation .

The first set, called molecular orbitals, each have a symmetry determined by the nuclear framework and are generally spread throughout the molecule.... If an electron is removed from a molecule, it should be regarded as removed from a molecular orbital. The other set of orbitals, called equivalent orbitals, give rise to more localized

Unlike valence bond theory, which uses hybrid orbitals that are assigned to one specific atom, MO theory uses the combination of atomic orbitals to yield molecular orbitals that are delocalized over the entire molecule rather than being localized on its constituent atoms. MO theory also helps us understand why some substances are electrical ...

2014年7月14日 · Localized molecular orbitals (LMO) not only serve as an important bridge between chemical intuition and molecular wave functions but also can be employed to reduce the computational cost of many-body methods for electron correlation and excitation.

This tutorial illustrates how NBOs and MOs are related and offers comparisons of localized (NBO-based) vs. delocalized (MO-based) pictures of the molecular wavefunction for some simple molecular and intermolecular species.

If an electron is removed from a molecule, it should be regarded as removed from a molecular orbital. The other set of orbitals, called equivalent orbitals, give rise to more localized descriptions of charge corresponding to the various bonds or lone pairs of the molecule.”

Hence the molecular orbital theory of bonding is a delocalized approach. Molecular orbitals are constructed using linear combinations of atomic orbitals (LCAOs), which are usually the mathematical sums and differences of wave functions that describe overlapping atomic orbitals. Atomic orbitals interact to form three types of molecular orbitals.