OK with III

This commit is contained in:
Pierre-Francois Loos 2020-12-05 15:08:17 +01:00
parent 1f0b1759d2
commit 5153f6fdac
1 changed files with 3 additions and 3 deletions

View File

@ -1266,7 +1266,7 @@ Large $U$ can be physically interpreted as strong electron repulsion effects in
In contrast, smaller $\epsilon$ gives a weaker attraction to the atomic site,
representing strong screening of the nuclear attraction by core and valence electrons,
and again a less negative $\lambda$ is required for ionisation to occur.
Both of these factors are common in atoms on the right-hand side of the periodic table, \eg\ \ce{F},
Both of these factors are common in atoms on the right-hand side of the periodic table, \eg, \ce{F},
\ce{O}, \ce{Ne}.
Molecules containing these atoms are therefore often class $\beta$ systems with
a divergent RMP series due to the MP critical point. \cite{Goodson_2004,Sergeev_2006}
@ -1324,9 +1324,9 @@ connection to MP critical points and QPTs (see Sec.~\ref{sec:MP_critical_point})
For $\lambda>1$, the HF potential becomes an attractive component in Stillinger's
Hamiltonian displayed in Eq.~\eqref{eq:HamiltonianStillinger}, while the explicit electron-electron interaction
becomes increasingly repulsive.
Closed--shell critical points along the positive real $\lambda$ axis then represent
Closed-shell critical points along the positive real $\lambda$ axis then represent
points where the two-electron repulsion overcomes the attractive HF potential
and a single electron dissociates from the molecule (see Ref.~\onlinecite{Sergeev_2006})
and a single electron dissociates from the molecule (see Ref.~\onlinecite{Sergeev_2006}).
In contrast, symmetry-breaking in the UMP reference creates different HF potentials for the spin-up and spin-down electrons.
Consider one of the two reference UHF solutions where the spin-up and spin-down electrons are localised on the left and right sites respectively.