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Gas stoichiometry calculations solve for the unknown volume or mass of a gaseous product or reactant. For example, if we wanted to calculate the volume of gaseous NO 2 produced from the combustion of 100 g of NH 3, by the reaction: 4 NH 3 (g) + 7 O 2 (g) → 4 NO 2 (g) + 6 H 2 O (l) we would carry out the following calculations:
Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [2]
The bond valence method or mean method (or bond valence sum) (not to be mistaken for the valence bond theory in quantum chemistry) is a popular method in coordination chemistry to estimate the oxidation states of atoms. It is derived from the bond valence model, which is a simple yet robust model for validating chemical structures with ...
Conversion and its related terms yield and selectivity are important terms in chemical reaction engineering.They are described as ratios of how much of a reactant has reacted (X — conversion, normally between zero and one), how much of a desired product was formed (Y — yield, normally also between zero and one) and how much desired product was formed in ratio to the undesired product(s) (S ...
The equation can only be applied when the purged volume of vapor or gas is replaced with "clean" air or gas. For example, the equation can be used to calculate the time required at a certain ventilation rate to reduce a high carbon monoxide concentration in a room.
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.
Free-energy perturbation (FEP) is a method based on statistical mechanics that is used in computational chemistry for computing free-energy differences from molecular dynamics or Metropolis Monte Carlo simulations. The FEP method was introduced by Robert W. Zwanzig in 1954. [1]
Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants. [5] Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such ...