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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 .
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:
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 = (/) (,).
The values for most of the conversion factors used by Template:Convert come from international and national standards documents: . Organisation Intergouvernementale de la Convention du Mètre (2014) [2006].
As typically measured, one kcal/mol represents a temperature increase of one degree Celsius in one liter of water (with a mass of 1 kg) resulting from the reaction of one mole of reagents. In SI units , one kilocalorie per mole is equal to 4.184 kilojoules per mole (kJ/mol), which comes to approximately 6.9477 × 10 −21 joules per molecule ...
Up to 99.63 °C (the boiling point of water at 0.1 MPa), at this pressure water exists as a liquid. Above that, it exists as water vapor. Note that the boiling point of 100.0 °C is at a pressure of 0.101325 MPa (1 atm), which is the average atmospheric pressure.
The standard enthalpy of formation is measured in units of energy per amount of substance, usually stated in kilojoule per mole (kJ mol −1), but also in kilocalorie per mole, joule per mole or kilocalorie per gram (any combination of these units conforming to the energy per mass or amount guideline).
A closely related property of a substance is the heat capacity per mole of atoms, or atom-molar heat capacity, in which the heat capacity of the sample is divided by the number of moles of atoms instead of moles of molecules. So, for example, the atom-molar heat capacity of water is 1/3 of its molar heat capacity, namely 25.3 J⋅K −1 ⋅mol ...