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In quantum chemistry, the multireference configuration interaction (MRCI) method consists of a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but also of some excited states.
In electron diffraction, a diffraction pattern is produced by the interaction of the electron beam and the crystal potential. The real space and reciprocal space information about a crystal structure can be related through the Fourier transform relationships shown below, where () is in real space and corresponds to the crystal potential, and () is its Fourier transform in reciprocal space.
In analytical chemistry, sample preparation (working-up) refers to the ways in which a sample is treated prior to its analyses. Preparation is a very important step in most analytical techniques, because the techniques are often not responsive to the analyte in its in-situ form, or the results are distorted by interfering species .
Modern simultaneous CHNS combustion analyzer. Elemental analysis is a process where a sample of some material (e.g., soil, waste or drinking water, bodily fluids, minerals, chemical compounds) is analyzed for its elemental and sometimes isotopic composition.
The GW approximation (GWA) is an approximation made in order to calculate the self-energy of a many-body system of electrons. [1] [2] [3] The approximation is that the expansion of the self-energy Σ in terms of the single particle Green's function G and the screened Coulomb interaction W (in units of =)
Electrochemical stripping analysis is a set of analytical chemistry methods based on voltammetry [1] or potentiometry [2] that are used for quantitative determination of ions in solution. [3] Stripping voltammetry (anodic, cathodic and adsorptive) have been employed for analysis of organic molecules as well as metal ions.
The E and C parameters refer, respectively, to the electrostatic and covalent contributions to the strength of the bonds that the acid and base will form. The equation is −ΔH = E A E B + C A C B + W. The W term represents a constant energy contribution for acid–base reaction such as the cleavage of a dimeric acid or base.
Coupled cluster (CC) is a numerical technique used for describing many-body systems.Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics.
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