potential energy surface उदाहरण वाक्य

उदाहरण वाक्य

1. Reaction coordinates are often plotted against potential energy profile ( an intersection of a potential energy surface ) associated to the reaction.
2. Reactions of electronically excited molecules often involve conical intersections, around which the potential energy surfaces have the shape of intersecting cones.
3. The total molecular energy can be evaluated as a function of the molecular geometry; in other words, the potential energy surface.
4. In classical molecular dynamics, the effect of the electrons is approximated as one potential energy surface, usually representing the ground state.
5. If the potential energy surfaces are plotted as functions of the two coordinates, they form a cone centered at the degeneracy point.
6. This is shown in the picture on the right, where the upper and lower potential energy surfaces are plotted in different colors.
7. In contrast reactions with a repulsive potential energy surface lead to little IRCL, indicating that the energy is primarily deposited as translational energy.
8. Alternatively, one can avoid explicit use of derivative couplings by switch from the adiabatic to the diabatic representation of the potential energy surfaces.
9. where is an eigenvalue of the electronic molecular Hamiltonian ( the value of the potential energy surface ) at the equilibrium geometry of the molecule.
10. 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.