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Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory
The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned. It is frequently applied in the field of chemical engineering to calculate phase equilibria.
A plastic ball-and-stick model of proline. In chemistry, the ball-and-stick model is a molecular model of a chemical substance which displays both the three-dimensional position of the atoms and the bonds between them. [1] The atoms are typically represented by spheres, connected by rods which represent the bonds.
The work function W for a given surface is defined by the difference [1] W = − e ϕ − E F , {\displaystyle W=-e\phi -E_{\rm {F}},} where − e is the charge of an electron , ϕ is the electrostatic potential in the vacuum nearby the surface, and E F is the Fermi level ( electrochemical potential of electrons) inside the material.
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.
The two additional assumptions that [1] this X-ray line came from a transition between energy levels with quantum numbers 1 and 2, and [2], that the atomic number Z when used in the formula for atoms heavier than hydrogen, should be diminished by 1, to (Z − 1) 2. Moseley wrote to Bohr, puzzled about his results, but Bohr was not able to help.
The laminar finite rate model computes the chemical source terms using the Arrhenius expressions and ignores turbulence fluctuations. This model provides with the exact solution for laminar flames but gives inaccurate solution for turbulent flames, in which turbulence highly affects the chemistry reaction rates, due to highly non-linear Arrhenius chemical kinetics.
Another example is O(SiH 3) 2 with an Si–O–Si angle of 144.1°, which compares to the angles in Cl 2 O (110.9°), (CH 3) 2 O (111.7°), and N(CH 3) 3 (110.9°). [24] Gillespie and Robinson rationalize the Si–O–Si bond angle based on the observed ability of a ligand's lone pair to most greatly repel other electron pairs when the ligand ...