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:

{\hat{J}}_{j} (1) f_{i} (1) = f_{i} (1) \int {| φ_{j} (2) |}^{2} \frac{1}{r_{12}} d r_{2}

where

{\hat{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^{t h}

electron being acted upon by the Coulomb operator,

φ_{j} (2)

is the one-electron wavefunction of the

j^{t h}

electron,

r_{i j}

is the distance between electrons

(i)

and

(j)

.

References

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

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