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  2. Hartree equation - Wikipedia

    en.wikipedia.org/wiki/Hartree_equation

    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 = (/) (,).

  3. Multi-configurational self-consistent field - Wikipedia

    en.wikipedia.org/wiki/Multi-configurational_self...

    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 ...

  4. Quantum chemistry composite methods - Wikipedia

    en.wikipedia.org/wiki/Quantum_chemistry...

    The T1 procedure reproduces these values with mean absolute and RMS errors of 1.8 and 2.5 kJ/mol, respectively. T1 reproduces experimental heats of formation for a set of 1805 diverse organic molecules from the NIST thermochemical database [ 14 ] with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively.

  5. Hartree - Wikipedia

    en.wikipedia.org/wiki/Hartree

    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 .

  6. Hartree–Fock method - Wikipedia

    en.wikipedia.org/wiki/Hartree–Fock_method

    In 1927, D. R. Hartree introduced a procedure, which he called the self-consistent field method, to calculate approximate wave functions and energies for atoms and ions. [4] Hartree sought to do away with empirical parameters and solve the many-body time-independent Schrödinger equation from fundamental physical principles, i.e., ab initio.

  7. Water (data page) - Wikipedia

    en.wikipedia.org/wiki/Water_(data_page)

    6.01 kJ/mol Entropy change of fusion at 273.15 K, 1 bar, Δ fus S: 22.0 J/(mol·K) Std enthalpy change of vaporization, Δ vap H o: 44.0 kJ/mol Enthalpy change of vaporization at 373.15 K, Δ vap H: 40.68 kJ/mol Std entropy change of vaporization, Δ vap S o: 118.89 J/(mol·K) Entropy change of vaporization at 373.15 K, Δ vap S: 109.02 J/(mol ...

  8. Flow coefficient - Wikipedia

    en.wikipedia.org/wiki/Flow_coefficient

    A simplified version of the definition is: The k v factor of a valve indicates "The water flow in m 3 /h, at a pressure drop across the valve of 1 kgf/cm 2 when the valve is completely open. The complete definition also says that the flow medium must have a density of 1000 kg/m 3 and a kinematic viscosity of 10 −6 m 2 /s, e.g. water. [clarify]

  9. Hybrid functional - Wikipedia

    en.wikipedia.org/wiki/Hybrid_functional

    The hybrid approach to constructing density functional approximations was introduced by Axel Becke in 1993. [1] Hybridization with Hartree–Fock (HF) exchange (also called exact exchange) provides a simple scheme for improving the calculation of many molecular properties, such as atomization energies, bond lengths and vibration frequencies, which tend to be poorly described with simple "ab ...

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