Ionization Potential

Ionization potential is usually also referred to as the first ionization potential, or the energy change (also called ionization energy) when a neutral atom or molecule in a gaseous state loses an electron and becomes a +1 valence ion, which is defined as:

IP = E(N-1)-E(N)

Where IP is the ionization potential, E(N-1) is the electron energy in the ground state of a +1 valence 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. A positive ionization potential value indicates that the neutral molecule loses an electron and needs to absorb energy.

Classifications

There are two types of ionization potential:

Vertical Ionization Potential (VIP)

Adiabatic Ionization Potential (AIP)

The vertical ionization potential means optimizing the molecular configuration of the N-electron system, and then using this configuration to calculate the energy of the N and N-1 electronic systems before subtracting the ionization potential. The adiabatic ionization potential is the optimization of the molecular configuration of the N and N-1 electronic systems and calculating the energy, and then subtracting the ionization potential.

Overall solutions

CD ComputaBio provides you with ionization potential calculation services. The following are the steps to calculate 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.

Our services

CD ComputaBio can offer you but not limited to:

• QM/MM Computing Service
• Molecular Electrostatic Potential (MEP) calculation
• Natural Bond Orbit Analysis (NBO) Service
• Calculation Service of Chemical Isomers

CD 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.