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. 2023 Jun 1;28(11):4502. doi: 10.3390/molecules28114502
HOMO Highest occupied molecular orbital
LUMO Lowest unoccupied molecular orbital
E0 Amplitude of the electric field of a probe pulse
tp Pump-probe time delay
ωin Central frequency of a probe pulse
k Wave vector of a probe pulse
ϵ Polarization vector of a probe pulse
τ Probe pulse duration
m˜ Index for the initially excited molecule
j Index for the atom j
m Index for the molecule m
U Coulomb energy of an electron-hole pair localized on a single site
V Coupling between nearest-neighbor molecules
hinter Degree of the exciton intersite delocalization
c˜n Expansion coefficients of the representation of the time-dependent wave function as eigenstates
cnm Expansion coefficients of the representation of the eigenstates of Frenkel Hamiltonian as basis states
anm Expansion coefficients of the solution of the time-dependent Schrödinger equation
dj Transition matrix element between core electron orbital of the atom j of molecule m and
HOMO of the same molecule
d¯j Transition matrix element between core electron orbital of the atom j of the molecule m and
HOMO of the next-neighbor molecules
dj Transition matrix element between core electron orbital of the atom j of the molecule m and
LUMO of the same molecule
d¯j Transition matrix element between core electron of the atom j of the molecule m and
LUMO of the next-neighbor molecules
|ϕ0m Ground state of the molecule m
|Ψ0 Ground state of a chain of molecules
|ϕm State which corresponds to an electron-hole pair located at the site m
|Φm Basis state of Frenkel Hamiltonian
|Ψn Eigenstate of Frenkel Hamiltonian
|ϕhjm State of the molecule m with core hole at atom j
|ϕem State of the molecule m with one electron in LUMO
|ϕhm State of the molecule m with hole in HOMO
|ΦF Final state after absorption
|ΦFm,j,m Final state with a core hole at the atom j of the molecule m and an electron in LUMO of the molecule m
|ΦFm,j,m,m Final state with a core hole at the atom j of the molecule m, an electron-hole pair at the site m and electron in LUMO at the site m