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Next: 4.2 Laplace transform Up: 4 -- Nuclear Attraction Integrals Previous: 4 -- Nuclear Attraction Integrals

4.1 The need for a transformation

Since the potential energy is due to coulombic interaction of the nuclei with the electron in question, the operator to deal with is . Thus the integral we need to evaluate is

Since the operator does not affect the operand (), we can combine the two orbitals via the gaussian product theorem, and make the final statement

where . This is still intractible, since we've failed to write everything in terms of the integration variables, . At this point, we want to apply some sort of transform to the to turn it into some sort of an exponential which can be combined with the other gaussians and result in resolution of the variables. There are two standard possibilities -- the one I like and the one everyone uses. First things first...



This document is copyright 1996,
Wed Jul 2 16:14:39 EDT 1997