Molecular Affinity Calculation Service

Electron Affinity, EA

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.

Molecular Ionization Potential Calculation Service 1

Classifications

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.

Overall solutions

Molecular Ionization Potential Calculation Service 2

CD ComputaBio provides you with services for calculating vertical ionization potential and vertical affinity:

  • First optimize the structure of neutral molecules.
  • Based on the neutral molecular structure, the same method is used to calculate the single-point energy of +1 valent ions (for calculating ionization energy) or -1 valent ions (for calculating affinity).
  • According to the ionization potential or affinity formula, energy is subtracted.

CD ComputaBio also calculates adiabatic ionization potential and adiabatic affinity for you:

  • Optimize the structure of the neutral molecule and the corresponding +1-valent ion (to calculate the ionization potential) or -1 valent ion (to calculate the affinity), and perform frequency analysis at the same time.
  • According to the ionization potential or affinity formula, energy is subtracted.

Our services

Project name Molecular affinity calculation service
Samples requirement Our molecular affinity calculation service requires you to provide specific requirements.
Cycle Decide according to your needs.
Deliverables We provide you with raw data and analysis service.
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CD ComputaBio can offer you but not limited to:

CD ComputaBio' molecular affinity calculation service reduces the cost of later experiment. Molecular affinity 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.

* For Research Use Only.

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