Electron Localization Function Prediction

Electron Localization Function Prediction | Photo: Alfa Chemistry

Electron Localization Function Prediction | Photo: Alfa Chemistry

Electron localization function (ELF) shows the localization degree of electrons at different locations in three-dimensional space. Localization of electrons describes the extent to which its motion is trapped in a particular spatial range.

According to Becke’s theory, ELF can be expressed by the function, where χσ(r) is dimensionless localization index. ELF, which facilitates calculation and analysis, is an important approach to studying electronic structure characteristics in quantum chemistry.

Therefore, ELF is employed in chemical research such as:

• atomic shell structure
• aromaticity
• hydrogenation bonds
• metal bonds

etc.

Application of Electron Localization Function Prediction

• ELF can clearly and quantitatively describe chemical bonds and has been widely used to study atoms, molecules, and solid systems.
• ELF can be used to investigate the atomic shell structures, chemical bonds, the position of lone pair electrons, the breaking, and the generation of chemical bonds in the reaction process.
• ELF studies the degree of electronic localization in the external field of different positions and can be used to analyze the dynamic changes of chemical bonds in pattern scattering.

Molecular orbital analysis

ELF is an effective tool to analyze the degree of electronic localization, such as analyzing the electron shell arrangement. Therefore, we use this method to distinguish the nuclear state and the valence state. Moreover, ELF can display the covalent bond and the unshared electron pair to help in analyzing the molecular orbital.

Chemical reaction mechanism calculation

ELF function can be used not only to discuss the static characteristics of molecules but also to study the process of chemical reactions. Our teams use it to observe the appearance, disappearance, range, and shape of the bond region and lone pair electrons in the reaction path.

In the chemical reaction process, the ELF values can be treated as a continuous and differentiable scalar field in 3D space. The maxima of ELF (critical points) are named attractors and are located on atoms, bonds, and lone pairs following chemical intuition.

We analyze the reaction’s progress and calculate the related mechanism by monitoring the changes of ELF structural stability domains associated with a sequence of elementary chemical steps.

Excited state structure determination

The excited state refers to the state in which electrons are excited to a higher energy level but not yet ionized after atoms or molecules absorb a certain amount of energy. Our experts utilize the ELF approach to characterize the distribution characteristics of electrons, and we determine the excited state structure by observing whether the electron is in the larger radius of the atom.