Electron Localization Function Prediction

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 χ_σ(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.

Figure 1. Electron localization function analysis (Parise, A.; et al. 2018)

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.

Plotting methods

Our Features

• Hartree-Fock theory can be used to calculate ELF

Hartree-Fock is commonly used to calculate the electron-electron interaction energy. The core idea of this theory is the average field approximation, which applies to the overall effect of an electron by other electrons that an equivalent field can represent. Unlike DFT, the Hartree-Fock method only considers the exchange of energy between electrons and electrons. At Alfa Chemistry, we use the Hartree-Fock approach to complete the ELF calculation via accurate non-local exchange and hybrid functionals.

• Based on ELF, we can provide topological analysis, dynamic changes analysis of chemical bonds and electron dynamics:

1. We utilize some important methods in topological analysis, such as critical points, to analyze the three-dimensional real-space in ELF.

2. Our teams can make an animation of the ELF isosurface to show the changes in the electronic structure.

3. Our ELF can also be applied to perform electronic structure calculations and quantum mechanics-molecular dynamics simulations.

• Electron localization function is critical for the development of novel algorithms and we have a great wealth of experience in this service

Customer Notice

Customers provide

• Specific requirements of electron localization function prediction services
• Analysis cycle

We deliver

• Calculation algorithms and methods
• Raw data
• Analysis results

Alfa Chemistry can offer you but not limited to the following

• Hydrogen bonds and halogen bonds calculation

We apply ELF to observe whether there are bonds between atoms and perform an ELF analysis to demonstrate some weak interactions between molecules, including hydrogen bonds as well as halogen bonds. The strength of the interaction can be determined by color in the ELF isosurface, and the ELF value between the two bonding atoms is different can be used to conduct the calculation.

• 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.

Alfa Chemistry provides fast, specialized, high-quality electron localization function prediction services at competitive prices for global customers. Personalized and customized service of electron localization function prediction satisfies innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us for more details.

Reference

• Parise, A.; et al. Quantum chemical topology of the electron localization function in the field of attosecond electron dynamics. J. Phys. Chem. Lett. 2018, 9(4), 844-850.