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.
CD ComputaBio provides you with services for calculating vertical ionization potential and vertical affinity:
CD ComputaBio also calculates adiabatic ionization potential and adiabatic affinity for you:
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