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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]
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.
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]
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.
A video captured a tornado ripping through a shopping center parking lot in California over the weekend. The Santa Cruz Sentinel reported that the tornado in Scotts Valley on Saturday caused ...
Black Friday tends to cause a bit of chaos every year. Especially because it’s not so much a single day of good deals as a constantly expanding period of non-stop sales (and annoying ads).
In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.