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Variational Transition-state Theory
Variational transition-state theory is a refinement of transition-state theory. When using transition-state theory to estimate a chemical reaction rate, the dividing surface is taken to be a surface that intersects a first-order saddle point and is also perpendicular to the reaction coordinate in all other dimensions. When using variational transition-state theory, the position of the dividing surface between reactant and product Product may refer to: Business * Product (business), an item that serves as a solution to a specific consumer problem. * Product (project management), a deliverable or set of deliverables that contribute to a business solution Mathematics * Produ ... regions is variationally optimized to minimize the reaction rate. This minimizes the effects of recrossing, and gives a much more accurate result. References {{reflist Chemical kinetics ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Transition-state Theory
In chemistry, transition state theory (TST) explains the reaction rates of elementary chemical reactions. The theory assumes a special type of chemical equilibrium (quasi-equilibrium) between reactants and activated transition state complexes. TST is used primarily to understand qualitatively how chemical reactions take place. TST has been less successful in its original goal of calculating absolute reaction rate constants because the calculation of absolute reaction rates requires precise knowledge of potential energy surfaces, but it has been successful in calculating the standard enthalpy of activation (Δ''H''‡, also written Δ‡''H''ɵ), the standard entropy of activation (Δ''S''‡ or Δ‡''S''ɵ), and the standard Gibbs energy of activation (Δ''G''‡ or Δ‡''G''ɵ) for a particular reaction if its rate constant has been experimentally determined. (The ‡ notation refers to the value of interest ''at the transition state''; Δ''H''‡ is the difference between the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reaction Rate
The reaction rate or rate of reaction is the speed at which a chemical reaction takes place, defined as proportional to the increase in the concentration of a product per unit time and to the decrease in the concentration of a reactant per unit time. Reaction rates can vary dramatically. For example, the oxidative rusting of iron under Earth's atmosphere is a slow reaction that can take many years, but the combustion of cellulose in a fire is a reaction that takes place in fractions of a second. For most reactions, the rate decreases as the reaction proceeds. A reaction's rate can be determined by measuring the changes in concentration over time. Chemical kinetics is the part of physical chemistry that concerns how rates of chemical reactions are measured and predicted, and how reaction-rate data can be used to deduce probable reaction mechanisms. The concepts of chemical kinetics are applied in many disciplines, such as chemical engineering, enzymology and environmental engin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Saddle Point
In mathematics, a saddle point or minimax point is a point on the surface of the graph of a function where the slopes (derivatives) in orthogonal directions are all zero (a critical point), but which is not a local extremum of the function. An example of a saddle point is when there is a critical point with a relative minimum along one axial direction (between peaks) and at a relative maximum along the crossing axis. However, a saddle point need not be in this form. For example, the function f(x,y) = x^2 + y^3 has a critical point at (0, 0) that is a saddle point since it is neither a relative maximum nor relative minimum, but it does not have a relative maximum or relative minimum in the y-direction. The name derives from the fact that the prototypical example in two dimensions is a surface that ''curves up'' in one direction, and ''curves down'' in a different direction, resembling a riding saddle or a mountain pass between two peaks forming a landform saddle. In te ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Dimension
In physics and mathematics, the dimension of a Space (mathematics), mathematical space (or object) is informally defined as the minimum number of coordinates needed to specify any Point (geometry), point within it. Thus, a Line (geometry), line has a dimension of one (1D) because only one coordinate is needed to specify a point on itfor example, the point at 5 on a number line. A Surface (mathematics), surface, such as the Boundary (mathematics), boundary of a Cylinder (geometry), cylinder or sphere, has a dimension of two (2D) because two coordinates are needed to specify a point on itfor example, both a latitude and longitude are required to locate a point on the surface of a sphere. A two-dimensional Euclidean space is a two-dimensional space on the Euclidean plane, plane. The inside of a cube, a cylinder or a sphere is three-dimensional (3D) because three coordinates are needed to locate a point within these spaces. In classical mechanics, space and time are different categ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Reagent
In chemistry, a reagent ( ) or analytical reagent is a substance or compound added to a system to cause a chemical reaction, or test if one occurs. The terms ''reactant'' and ''reagent'' are often used interchangeably, but reactant specifies a substance ''consumed'' in the course of a chemical reaction. ''Solvents'', though involved in the reaction mechanism, are usually not called reactants. Similarly, ''catalysts'' are not consumed by the reaction, so they are not reactants. In biochemistry, especially in connection with enzyme-catalyzed reactions, the reactants are commonly called substrates. Definitions Organic chemistry In organic chemistry, the term "reagent" denotes a chemical ingredient (a compound or mixture, typically of inorganic or small organic molecules) introduced to cause the desired transformation of an organic substance. Examples include the Collins reagent, Fenton's reagent, and Grignard reagents. Analytical chemistry In analytical chemistry, a reagent ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Product (chemistry)
Products are the species formed from chemical reactions. During a chemical reaction, reactants are transformed into products after passing through a high energy transition state. This process results in the consumption of the reactants. It can be a spontaneous reaction or mediated by catalysts which lower the energy of the transition state, and by solvents which provide the chemical environment necessary for the reaction to take place. When represented in chemical equations, products are by convention drawn on the right-hand side, even in the case of reversible reactions. The properties of products such as their energies help determine several characteristics of a chemical reaction, such as whether the reaction is exergonic or endergonic. Additionally, the properties of a product can make it easier to extract and purify following a chemical reaction, especially if the product has a different state of matter than the reactants. Spontaneous reaction : R \rightarrow P *Where R is r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
