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Electron affinity can be defined in two equivalent ways. First, as the energy that is released by adding an electron to an isolated gaseous atom. The second (reverse) definition is that electron affinity is the energy required to remove an electron from a singly charged gaseous negative ion.
The electron affinity of molecules is a complicated function of their electronic structure. For instance the electron affinity for benzene is negative, as is that of naphthalene, while those of anthracene, phenanthrene and pyrene are positive. In silico experiments show that the electron affinity of hexacyanobenzene surpasses that of fullerene. [5]
The electron affinity (usually given by the symbol in solid state physics) gives the energy difference between the lower edge of the conduction band and the vacuum level of the semiconductor. The band gap (usually given the symbol E g {\displaystyle E_{\rm {g}}} ) gives the energy difference between the lower edge of the conduction band and the ...
In chemical physics and physical chemistry, chemical affinity is the electronic property by which dissimilar chemical species are capable of forming chemical compounds. [1] Chemical affinity can also refer to the tendency of an atom or compound to combine by chemical reaction with atoms or compounds of unlike composition.
In this case, the carrier density (in this context, also called the free electron density) can be estimated by: [5] n = N A Z ρ m m a {\displaystyle n={\frac {N_{\text{A}}Z\rho _{m}}{m_{a}}}} Where N A {\displaystyle N_{\text{A}}} is the Avogadro constant , Z is the number of valence electrons , ρ m {\displaystyle \rho _{m}} is the density of ...
Ionization energies calculated from DFT orbital energies are usually poorer than those of Koopmans' theorem, with errors much larger than two electron volts possible depending on the exchange-correlation approximation employed. [3] [4] The LUMO energy shows little correlation with the electron affinity with typical approximations. [9]
Electron correlation energy in terms of various levels of theory of solutions for the Schrödinger equation. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
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