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To understand what these orbitals are, you first have to understand the notion of superposition in quantum mechanics. In regular classical physics, a particle or a system must be in a definite state. A car is at a particular mile marker on a highway, moving at a particular speed. The Moon orbits around the Earth with a particular velocity at a particular ...


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In chemist's terms you are looking for the ionization energy of the molecule. I imagine most standard quantum chemistry programs should be able to calculate this. If you have access, try out Gaussian. Otherwise Orca is a great quantum chemistry binary that is freely available. Both resources have great manuals.



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