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The hartree (symbol: E h), also known as the Hartree energy, is the unit of energy in the atomic units system, named after the British physicist Douglas Hartree. Its CODATA recommended value is E h = 4.359 744 722 2060 (48) × 10 −18 J [ 1 ] = 27.211 386 245 981 (30) eV .
kT (also written as k B T) is the product of the Boltzmann constant, k (or k B), and the temperature, T.This product is used in physics as a scale factor for energy values in molecular-scale systems (sometimes it is used as a unit of energy), as the rates and frequencies of many processes and phenomena depend not on their energy alone, but on the ratio of that energy and kT, that is, on E ...
Hartree defined units based on three physical constants: [1]: 91 Both in order to eliminate various universal constants from the equations and also to avoid high powers of 10 in numerical work, it is convenient to express quantities in terms of units, which may be called 'atomic units', defined as follows:
Boltzmann constant: The Boltzmann constant, k, is one of seven fixed constants defining the International System of Units, the SI, with k = 1.380 649 x 10 −23 J K −1.The Boltzmann constant is a proportionality constant between the quantities temperature (with unit kelvin) and energy (with unit joule).
In order to solve the equation of an electron in a spherical potential, Hartree first introduced atomic units to eliminate physical constants. Then he converted the Laplacian from Cartesian to spherical coordinates to show that the solution was a product of a radial function () / and a spherical harmonic with an angular quantum number , namely = (/) (,).
This is the energy per mole necessary to remove electrons from gaseous atoms or atomic ions. The first molar ionization energy applies to the neutral atoms. The second, third, etc., molar ionization energy applies to the further removal of an electron from a singly, doubly, etc., charged ion.
This Hartree–Fock model gives a reasonable description of H 2 around the equilibrium geometry – about 0.735 Å for the bond length (compared to a 0.746 Å experimental value) and 350 kJ/mol (84 kcal/mol) for the bond energy (experimentally, 432 kJ/mol (103 kcal/mol) [1]). This is typical for the HF model, which usually describes closed ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [3] density functional models, [4] post-Hartree–Fock models, [5] thermochemical recipes including G3(MP2) [6] and T1.