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In chemistry and biochemistry, the Henderson–Hasselbalch equation = + ([] []) relates the pH of a chemical solution of a weak acid to the numerical value of the acid dissociation constant, K a, of acid and the ratio of the concentrations, [] [] of the acid and its conjugate base in an equilibrium.
Abbot's Kitchen chemistry laboratory in Oxford Detail of a wood engraving by W. E. Hodgkin of 1855 showing the Abbot's Kitchen. The Abbot's Kitchen in Oxford, England, is an early chemistry laboratory based on the Abbot's Kitchen at Glastonbury Abbey, a mediaeval 14th-century octagonal building that served as the kitchen at the abbey.
Speciation of ions refers to the changing concentration of varying forms of an ion as the pH of the solution changes. [1]The ratio of acid, AH and conjugate base, A −, concentrations varies as the difference between the pH and the pK a varies, in accordance with the Henderson-Hasselbalch equation.
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. [1] Ab initio means "from first principles" or "from the beginning", meaning using only physical constants [ 2 ] and the positions and number of electrons in the system as input.
Such a calculation in the Gaussian and Spartan programs also give the MP2 and MP4 energies which are also used. The effect of polarization functions is assessed using an MP4 calculation with the 6-311G(2df,p) basis set. The effect of diffuse functions is assessed using an MP4 calculation with the 6-311+G(d, p) basis set.
The main use of FMO is to compute very large molecular systems by dividing them into fragments and performing ab initio or density functional quantum-mechanical calculations of fragments and their dimers, whereby the Coulomb field from the whole system is included. The latter feature allows fragment calculations without using caps.
For example, sulfuric acid (H 2 SO 4) is a diprotic acid. Since only 0.5 mol of H 2 SO 4 are needed to neutralize 1 mol of OH −, the equivalence factor is: f eq (H 2 SO 4) = 0.5. If the concentration of a sulfuric acid solution is c(H 2 SO 4) = 1 mol/L, then its normality is 2 N. It can also be called a "2 normal" solution.
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for molecular ground states which are quasi-degenerate with low-lying excited states or in bond-breaking situations).