I am working one molecular system of form donor-acceptor, but I have problem for calculate the charge transfer state, I do not know how calculate this part.
Hi,
The charge transfer state referes to transter the electron density , donor -aceptor that correspond with HOMO & LUMO values which estimates by employing the density functional theory
Regards,
Hello Madrid,
The charges transferred between the frontier orbitals of the donor and acceptor can be calculated by the equation: (Xdonor - Xacceptor)/2(Ydonor - Yaceptor). where X and Y are the absolute electronegativity and the absolute hardness respectively. The values of X and Y are computed by
X = 0.5 (I + A), Y = 0.5(I - A), where I = -E(HOMO) and A = -E(LUMO).
Ahmad
Could you please share the reference for the said method of calculation?
Here you are
Article Density functional theory and molecular dynamics simulation ...
Article A comparative density functional theory and molecular dynami...
The charge transfer can be calculated using the Mulliken charge analysis using the gaussian.
Hello Ahmad Alrawashdeh
I am interested in a recommended solution using the delta_N equation. How do we determine the electronegativity and global hardness of the donor and acceptor in a single molecule?
Is the delta_N equation relevant for use in a single molecule? because the cases of the two journals are assumed to be two molecules not a single molecule.
If it is relevant it is used for single-molecule cases; is there any journal that has ever used as a reference.
Cheers,
Mono
How can i calculate "Coulomb
interaction between Mulliken atomic charges distributed on
the cation and anion monomers".
Mulliken charges and spin densities:
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