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 regions is variationally optimized to minimize the reaction rate. This minimizes the effects of recrossing, and gives a much more accurate result.
Famous quotes containing the words transition, state and/or theory:
“The god or hero of the sculptor is always represented in a transition from that which is representable to the senses, to that which is not.”
—Ralph Waldo Emerson (1803–1882)
“Mead had studied for the ministry, but had lost his faith and took great delight in blasphemy. Capt. Charles H. Frady, pioneer missionary, held a meeting here and brought Mead back into the fold. He then became so devout that, one Sunday, when he happened upon a swimming party, he shot at the people in the river, and threatened to kill anyone he again caught desecrating the Sabbath.”
—For the State of Nebraska, U.S. public relief program (1935-1943)
“every subjective phenomenon is essentially connected with a single point of view, and it seems inevitable that an objective, physical theory will abandon that point of view.”
—Thomas Nagel (b. 1938)