Coulomb operator

The Coulomb operator, named after Charles-Augustin de Coulomb, is a quantum mechanical operator used in the field of quantum chemistry. Specifically, it is a term found in the Fock operator. It is defined as:^[1]

\widehat J_j (1) f_i(1)= f_i(1) \int { \left | \varphi_j(2) \right | }^2 \frac{1}{r_{12}}\,dr_2

where

\widehat J_j (1) is the one-electron Coulomb operator defining the repulsion resulting from electron j,

f_i(1) is the one-electron wavefunction of the i^{th} electron being acted upon by the Coulomb operator,

\varphi_j(2) is the one-electron wavefunction of the j^{th} electron,

r_{ij} is the distance between electrons (i) and (j).

See also

• Core Hamiltonian
• Exchange operator

References

1. ^ Ramachandran, K. I. (2008). Computational chemistry and molecular modeling : principles and applications. Berlin: Springer. p. 107. ISBN 978-3-540-77304-7. OCLC 272298712