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exemplified by a three dimensional surface which much easier to visualize and to describe. A three dimensional surface describes the reaction A + BC T# AB + C where A,B and C are atoms and a linear approach of A to BC and recession of C is assumed, implying a linear configuration for the ‘reaction unit’ A------ B------C r1 in which all configurations can be described by the distances r1and r2, with r3=r1+r2 There is no interaction between A and B or between A and C when A is at large distances from BC, and so the potential energy is simply that of BC at its equilibrium internuclear distance. When the distance between A and BC decreases an attractive interaction is set up, and this interaction is different at different distances. A quantum mechanical calculation (Martin and Martin J.Field, 2000) gives the potential energy increases as the distance apart, and shows that the potential energy increases at the distance r1 decreases. Eventually the interactions between A and B become comparable to those between B and C, and this corresponds to configurations where r1 and r2 are comparable. The potential energy for these configurations can be calculated. Finally, the interactions between A and B become greater than those between B and C. The configurations reached as C recedes from AB and r2 becomes greater than r1 result in progressively decreasing potential energies. When C is at very large distances from AB the potential energy of interaction C and AB is zero, and the potential energy becomes virtually that for AB at its equilibrium internuclear distance. r3 r2 16PDF Image | MOLECULAR SIMULATION STUDIES IN THE SUPERCRITICAL REGION
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