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The stationary points are the red circles. In this graph, they are all relative maxima or relative minima. The blue squares are inflection points.. In mathematics, particularly in calculus, a stationary point of a differentiable function of one variable is a point on the graph of the function where the function's derivative is zero.
Hamilton's principle states that the true evolution q(t) of a system described by N generalized coordinates q = (q 1, q 2, ..., q N) between two specified states q 1 = q(t 1) and q 2 = q(t 2) at two specified times t 1 and t 2 is a stationary point (a point where the variation is zero) of the action functional [] = ((), ˙ (),) where (, ˙,) is the Lagrangian function for the system.
Stationary points (or points with a zero gradient) have physical meaning: energy minima correspond to physically stable chemical species and saddle points correspond to transition states, the highest energy point on the reaction coordinate (which is the lowest energy pathway connecting a chemical reactant to a chemical product).
More generally, in the context of functions of several real variables, a stationary point that is not a local extremum is called a saddle point. An example of a stationary point of inflection is the point (0, 0) on the graph of y = x 3. The tangent is the x-axis, which cuts the graph at this point. An example of a non-stationary point of ...
The most important points on a PES are the stationary points where the surface is flat, i.e. parallel to a horizontal line corresponding to one geometric parameter, a plane corresponding to two such parameters or even a hyper-plane corresponding to more than two geometric parameters. The energy values corresponding to the transition states and ...
Fermat's theorem gives only a necessary condition for extreme function values, as some stationary points are inflection points (not a maximum or minimum). The function's second derivative , if it exists, can sometimes be used to determine whether a stationary point is a maximum or minimum.
This lists the character tables for the more common molecular point groups used in the study of molecular symmetry. These tables are based on the group-theoretical treatment of the symmetry operations present in common molecules, and are useful in molecular spectroscopy and quantum chemistry. Information regarding the use of the tables, as well ...
In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy ...