Alternatively, one can avoid explicit use of derivative couplings by switch from the adiabatic to the diabatic representation of the potential energy surfaces.
32.
In contrast reactions with a repulsive potential energy surface lead to little IRCL, indicating that the energy is primarily deposited as translational energy.
33.
Based on the above definition, the microcanonical ensemble can be visualized as an infinitesimally thin shell in phase space, centered on a constant-energy surface.
34.
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.
35.
A polymer melt or solution is brought into contact with the pores located in materials characterized by high energy surfaces such as aluminum or silicon.
36.
Where is an eigenvalue of the electronic molecular Hamiltonian ( the value of the potential energy surface ) at the equilibrium geometry of the molecule.
37.
An alpha emitter ( 106Te ) was discovered with a potential energy surface on which the alpha-decay valley may be seen by the same method.
38.
Theoretical calculations found the [ 1, 5 ] shift to be a diradical process, but without involving any diradical minima on the potential energy surface.
39.
In quantum chemistry, the potential energy surfaces are obtained within the electronic energy and is a scalar quantity which is significantly easier to estimate numerically.
40.
We might imagine deliberately upsetting this equilibrium situation by somehow momentarily altering the surface shape of the water to make it different from an equal-energy surface.
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