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Because sodium reacts violently with chlorine to form table
salt, the reaction of Na+ and Cl- in vacuum to give the
diatomic NaCl might be thought to proceed spontaneously. But unless there
is some way to get rid of the energy released by this reaction the atoms are
unable to form a stable diatomic. The calculation is run UHF to allow the isolated atoms to be uncharged or charged depending on the energies. An initial kinetic energy of 1 kcal/mol is added in a direction perpendicular to the diatomic axis to prevent the atoms colliding head-on. |
Data set used by MOPAC:
uhf drc velocity cycles=5000 gnorm=0 t-priority=0.4 kinetic=1 Na + Cl => NaCl => Na + Cl(!) Na Cl 10 0 0 0 0 1 0