energy surface वाक्य
उदाहरण वाक्य
मोबाइल
- In classical molecular dynamics, the effect of the electrons is approximated as one potential energy surface, usually representing the ground state.
- The first can be simply calculated from the free energy surface, the latter is easily accessible from short molecular dynamics simulations
- The total molecular energy can be evaluated as a function of the molecular geometry; in other words, the potential energy surface.
- Reactions of electronically excited molecules often involve conical intersections, around which the potential energy surfaces have the shape of intersecting cones.
- Polypropylene has a relatively slippery " low energy surface " that means that many common glues will not form adequate joints.
- To see the principle of an equal-energy surface at work, imagine gradually increasing the rate of rotation of the bucket from zero.
- This is shown in the picture on the right, where the upper and lower potential energy surfaces are plotted in different colors.
- If the potential energy surfaces are plotted as functions of the two coordinates, they form a cone centered at the degeneracy point.
- Reaction coordinates are often plotted against potential energy profile ( an intersection of a potential energy surface ) associated to the reaction.
- In this meta-model, called an energy surface, a right answer becomes an energy minimum, or a valley at the bottom of a hill.
- Alternatively, one can avoid explicit use of derivative couplings by switch from the adiabatic to the diabatic representation of the potential energy surfaces.
- In contrast reactions with a repulsive potential energy surface lead to little IRCL, indicating that the energy is primarily deposited as translational energy.
- 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.
- 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.
- 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.
- Where is an eigenvalue of the electronic molecular Hamiltonian ( the value of the potential energy surface ) at the equilibrium geometry of the molecule.
- An alpha emitter ( 106Te ) was discovered with a potential energy surface on which the alpha-decay valley may be seen by the same method.
- Theoretical calculations found the [ 1, 5 ] shift to be a diradical process, but without involving any diradical minima on the potential energy surface.
- 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.
- 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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