The Slater determinant of unitarily transformed spin orbitals is related to the Slater determinant of the original spin orbitals
by the product of
and the determinant of the unitary matrix
.
A unitary matrix is defined by eq70, where . Let
, where
Substituting and
in eq66, we have
and
respectively.
Using the identity of for square matrices (see this article for proof),
Substitute eq71a and eq71b in eq72,
From eq70, . Since
(see this article for proof), we have
. Therefore,
(or
) and
The average value of a physical property of an electron, which is described by
, is
, which is the same when the electron is described by
. In other words, any expectation value of a physical property of an electron is invariant to a unitary transformation of the electron’s wavefunction that is expressed as a Slater determinant. Such a consequence is used to derive the Hartree-Fock equations.
Lastly, if ,
and
are the matrix elements of
,
and
, we have
where we have replaced the dummy variable within the parentheses with .
The reverse transformations are
With reference to eq71,