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By Mohler F.L.

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London in 1930. The two contributions to the mutual potential energy discussed in previous sections can be described by classical electromagnetism. There is no need to invoke the concepts of quantum mechanics. Dispersion interactions can only be correctly described using the The Forces between Molecules 29 language of quantum mechanics. Nevertheless, the following qualitative discussion is to be found in all elementary texts: The electrons in an atom or molecule are in continual motion, even in the ground state.

A surprising amount of progress can be made by treating molecules as structureless balls (atoms) held together with springs (bonds). The array of balls and springs is then treated according to the laws of classical mechanics. Such calculations are remarkably accurate, and are taken very seriously. 1. 1 Ball attached to wall by spring The particle is initially at rest, when the length of the spring is Re (where the subscript ‘e’ stands for equilibrium). If we stretch the spring, it exerts a restoring force on the particle whilst if we compress the spring there is also a force that acts to restore the particle to its equilibrium position.

19) 30 Molecular Modelling for Beginners since all the attractive forces fall off as 1/R6 . This is known as the exp-6 potential. 20) Once again the coefficients C12 and C6 have to be determined from experiments on the species under study. 21) The two L-J parameters σ and ε have been deduced for a range of atoms. The quantity ε/kB (which has dimensions of temperature) is usually recorded in the literature rather than ε. 2. 7 124 229 258 279 342 406 Over the years, people have extended these ideas to the interaction of simple molecules.

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A Photo-Ionization Experiment with Hydrogen by Mohler F.L.


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