Classical approximations to the potential energy surface are used, as they are computationally less intensive than electronic calculations, to enable longer simulations of molecular dynamics.
22.
Theoretical calculations found the [ 1, 5 ] shift to be a diradical process, but without involving any diradical minima on the potential energy surface.
23.
The concept of potential energy surface was very important in the development of TST . The foundation of this concept was laid by Ren?Marcelin in 1913.
24.
He theorized that the progress of a chemical reaction could be described as a point in a potential energy surface with coordinates in atomic momenta and distances.
25.
The importance of this work was that it was the first time that the concept of col or saddle point in the potential energy surface was discussed.
26.
An alpha emitter ( 106Te ) was discovered with a potential energy surface on which the alpha-decay valley may be seen by the same method.
27.
In many circumstances, the adiabatic ionization energy is often a more interesting physical quantity since it describes the difference in energy between the two potential energy surfaces.
28.
Transition state structures can be determined by searching for first-order saddle points on the potential energy surface ( PES ) of the chemical species of interest.
29.
The molecular wave packet excited to some electronic excited state by the UV photon follows the slope of the potential energy surface and reaches the conical intersection from above.
30.
The graph of a 2D potential energy function is a potential energy surface that can be imagined as the Earth's surface in a landscape of hills and valleys.
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