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The variational theorem guarantees that the lowest value of that gives rise to a nontrivial (that is, not all zero) solution vector (,, …,) represents the best LCAO approximation of the energy of the most stable π orbital; higher values of with nontrivial solution vectors represent reasonable estimates of the energies of the remaining π ...
For table salt in 0.01 M solution at 25 °C, a typical value of () is 0.0005636, while a typical value of is 7.017, highlighting the fact that, in low concentrations, () is a target for a zero order of magnitude approximation such as perturbation analysis. Unfortunately, because of the boundary condition at infinity, regular perturbation does ...
The off-diagonal Hamiltonian matrix elements are given by an approximation due to Wolfsberg and Helmholz that relates them to the diagonal elements and the overlap matrix element. [2] = + K is the Wolfsberg–Helmholz constant, and is usually given a value of 1.75. In the extended Hückel method, only valence electrons are considered; the core ...
This is still used occasionally as an approximation, though the more precise PPP Pariser–Parr–Pople method succeeded it in 1953. "Extended Hückel MO theory" ( EHT ) applies to both sigma and pi electrons, and has its origins in work by William Lipscomb and Roald Hoffmann for nonplanar molecules in 1962.
Benzene, the most widely recognized aromatic compound with six delocalized π-electrons (4n + 2, for n = 1).. In organic chemistry, Hückel's rule predicts that a planar ring molecule will have aromatic properties if it has 4n + 2 π-electrons, where n is a non-negative integer.
Substituting this length scale into the Debye–Hückel equation and neglecting the second and third terms on the right side yields the much simplified form () = ().As the only characteristic length scale in the Debye–Hückel equation, sets the scale for variations in the potential and in the concentrations of charged species.
The Davies equation is an empirical extension of Debye–Hückel theory which can be used to calculate activity coefficients of electrolyte solutions at relatively high concentrations at 25 °C.
There is no general analytical solution for mixed electrolytes, curved surfaces or even spherical particles. There is an asymptotic solution for spherical particles with low charged DLs. In the case when electric potential over DL is less than 25 mV, the so-called Debye-Huckel approximation holds.