One of the essential features of atoms and molecules is their electron affinity (EA), which is just as significant as the ionization energy. Electron affinity can be divided into two main processes: the vertical process and the adiabatic process. Among them, the vertical EA is defined as the energy difference between the negative ion and the neutral molecule of the insulating gas. A lower vertical electron affinity leads to a tendency to absorb electrons and a high electron attachment capacity. Alfa Chemistry scientists can assist our customers in calculating the vertical EA using a variety of computational techniques.
This technique uses the fundamental concepts of quantum mechanics to determine the structure of atoms and molecules without the use of experimentally derived values as inputs (e.g. ionization energy found by spectroscopy). A lot of numerical calculations are needed to perform a calculation from start, and as the size of the atom or molecule grows, so does the amount of computational time. Semi-empirical calculations can now be replaced with exact simulations of the characteristics of both tiny and big molecules because to the advancement of computing power.
DFT is a quantum mechanical atomic simulation technique that can estimate a wide range of atomic system properties, including those of molecules, crystals, surfaces, and more. Without any experimental data, DFT can predict the material properties of unknown systems. DFT has gained popularity since it just requires a small amount of computational work. It is viewed as a possible substitute for established approaches like ab initio MO, Green's functions, and propagator methods. The accuracy and value of DFT in computing molecular EA are being investigated by Alfa Chemistry.
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The study of the correlation between gas molecule structure and electrical intensity can aid in the pre-screening of gases and the invention of novel gases because the structure of gas molecules determines the attributes of gases. With the help of the DFT method, Alfa Chemistry can determine the vertical electron affinity, molecular orbital distribution, and orbital energy of gas molecules for typical organic gas molecule configurations and compares their electrical intensities. The vertical electron affinity, the lowest unoccupied molecular orbital energy, the molecular orbital distribution, and the negative ion system energy are some of the important properties of molecules that are connected to the strength of the electric field that may be discovered using this method.
Fig 1. Vertical electron affinity and LUMO energy of hydrocarbons. (Jiao J, et al. 2016)
Alfa Chemistry provides fast, professional, high-quality vertical electron affinity prediction services to global customers at competitive prices. Our customers can directly contact our staff and promptly feedback their inquiries. If you are interested in our services, please contact us for more details.