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:
“Some of the taverns on this road, which were particularly dirty, were plainly in a transition state from the camp to the house.”
—Henry David Thoreau (1817–1862)
“Thus we steadily worship Mammon, both school and state and church, and on the seventh day curse God with a tintamar from one end of the Union to the other.”
—Henry David Thoreau (1817–1862)
“We have our little theory on all human and divine things. Poetry, the workings of genius itself, which, in all times, with one or another meaning, has been called Inspiration, and held to be mysterious and inscrutable, is no longer without its scientific exposition. The building of the lofty rhyme is like any other masonry or bricklaying: we have theories of its rise, height, decline and fall—which latter, it would seem, is now near, among all people.”
—Thomas Carlyle (1795–1881)