QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: yogita taluja on November 20, 2015, 09:07

Title: chemical potential
Post by: yogita taluja on November 20, 2015, 09:07

 hi,
           I was  read that in atk chemical potential is fermi level of electron . But I don't  know how   can we calculate it . kindly plz suggest me how can i calculate it( chemical potential of nitrogen taking as example) .
 regard
yogita

Title: Re: chemical potential
Post by: zh on November 20, 2015, 13:29

The chemical potential of electrons is slightly different from the chemical potential of a compound or a substance.

Please read here:
https://en.wikipedia.org/wiki/Chemical_potential
https://wiki.fysik.dtu.dk/ase/ase/thermochemistry/thermochemistry.html
C.J. Cramer. Essentials of Computational Chemistry, Second Edition. Wiley, 2004.

For the chemical potential of N2 gas, you can calculate it according to the ideal gas approximation once you do the vibration frequencies.

Alternatively, you may calculate the chemical potential of N2 gas by use of the data listed in
Chase, M. W. J. NIST-JANAF Themochemical Tables, 4th ed.; AmericanInstituteofPhysicsandTheAmericanChemicalSociety:
Washington DC, 1998;
Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key
Values for Thermodynamics; Hemisphere Publishing Corp.: New York,
1989;