Regardless, the unrelenting criterion for examining each one of these interactions is always the sharing of charge density and the electronic flux between the HOMO/LUMO frontier molecular orbitals
. Among these interactions, the reasoning debated by Metrangolo and Resnati et al.
The appearance of polaron and bipolaron energy levels within the energy bands of molecular orbitals
is responsible for the excellent p-type conductivity of the samples.
Electronic [pi] [right arrow] [[pi].sup.*] excitations are subsequently introduced by using configuration interaction (singles) (CI-S) theory where we write the excited state wave function as a linear combination of elementary excitations between occupied and unoccupied molecular orbitals
Frontier Molecular Orbitals
. The properties of frontier molecular orbitals
(FMOs) of polymers seriously affect stable and photovoltaic properties.
Also, a chemical reactivity analysis of biological molecules in the presence of silver ions in the DFT framework has been performed in order to find the molecular structure with the lowest energy, molecular orbitals
, and chemical reactivity parameters .
Table 2 shows the occupancy and electron density (ED) of molecular orbitals
Caption: Figure 7: Frontier molecular orbitals
of the dyes calculated with DFT on a B3LYP/6-31G (d) level.
The net atomic charge and Frontier molecular orbitals
(FMOs) were also performed at the same level of theory.
The collected data from the frontier molecular orbitals
(HOMO-LUMO) analysis of thioureas 2a and 2b are recorded in Table 3 and illustrated in Figure 2.
The corrosion inhibition response of organic molecules can be correlated with the energy of frontier molecular orbitals
. The donor-acceptor interactions (HSAB concept) between the filled molecular orbitals
of the inhibitor molecules and the vacant d-orbitals of Fe atoms on the surface are very important in the prevention of metal dissolution.
The BEB calculation requires binding energies and kinetic energies for the molecular orbitals
in the target molecule.