Excited State Computing Service

After an atom or molecule absorbs a certain amount of energy, the electron is excited to a higher energy level but not yet ionized. Excited states generally refer to electronically excited states. The translational energy of molecules increases when gases are heated, and the vibrational energy of molecules increases when liquids and solids are heated, but no electrons are excited. These states are not excited states. When an atom or molecule is in an excited state, the distribution of the electron cloud will undergo certain changes, the equilibrium distance between the nuclei of the molecule increases slightly, and the chemical reaction activity increases.

Principle:

Excited state: After an atom or molecule absorbs a certain amount of energy, the electron is excited to a higher energy level but not yet ionized.
Each state has its own potential energy surface, which is a function of geometric coordinates.
The vibrator intensity less than 0.01 can be considered as a transition forbidden.
The excited state and the ground state have different potential energy curves and balanced nuclear spacing.

The ways to deactivate the excited state:

Radiation transition (fluorescence or phosphorescence).
Non-radiative transition (crossing between departments, internal transformation).
Energy transfer and quenching (excited state molecules transfer energy to another ground state molecule and make it excited).

Overall solutions

Calculation needs

Calculate frequency with Gauss: The method and basis set used in geometric optimization must be the same as the method and basis set used in frequency calculation. opt and freq are used in combination. Raman: Calculate Raman absorption spectrum. vcd: Calculate the vibrational circular dichroic spectrum.

Methods

  • Zindo (semi-empirical, 100 atoms).
  • Cis configuration interaction (50 atoms).
  • Time-dependent method (TDDFT, the influence of solute can be considered when gs03).
  • Franck-condon rule: nuclear motionless when excited, vertical transition.

Our services

Project name Excited State Computing Service
Samples requirements Our excited state computing service require you to provide specific requirements.
Cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
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CD ComputaBio can offer you but not limited to:

Excited State Computing Service 2

CD ComputaBio' excited state computing service can reduce the cost of later experiments. Excited state computing 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.

* It should be noted that our service is only used for research, not for clinical use.

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