It refers to the first affinity, or the energy change when a neutral atom or molecule in a gaseous state gets an electron and becomes a -1 valence ion, which is defined as:
EA = E(N)-E(N+1)
here EA is the affinity, E(N+1) is the electron energy in the ground state of a -1 valent ion, E(N) is the electron energy in the ground state of a neutral atom or molecule, and N is the total number of electrons in the system. When the affinity value is positive, it means that the neutral molecule will release energy when it gains an electron.
When the -1 valent ion obtains another electron to form a -2 valent ion, its energy change is also called the second affinity, which is defined as:
EA = E(N+1)-E(N+2)
By analogy, third, fourth... affinity can be obtained.
There are also two kinds of affinity (shown in Figure 2): vertical affinity (VEA) and adiabatic affinity (AEA). The vertical affinity refers to only optimizing the molecular configuration of the N-electron system, then using this configuration to calculate the energy of the N and N+1 electronic systems, and then subtracting them to obtain the affinity. The adiabatic affinity means to optimize the molecular configuration of the N and N+1 electronic systems and obtain the energy, and then subtract to obtain the affinity.
ComputaBio provides you with services for calculating vertical ionization potential and vertical affinity:
ComputaBio also calculates adiabatic ionization potential and adiabatic affinity for you:
|Project name||Molecular Ionization Potential Calculation Service|
|Samples requirements||Our molecular ionization potential calculation service requires you to provide specific requirements.|
|Cycle||Decide according to your needs.|
|Service including||We provide you with raw data and analysis service.|
ComputaBio' molecular ionization potential calculation service reduces the cost of later experiment. Molecular ionization potential calculation service is a personalized and customized innovative scientific research service. Before determining the corresponding analysis plan and price, each project needs to be evaluated. If you want to know more about service prices or technical details, please feel free to contact us.