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Next: 4.3 Fourier transform Up: 4 -- Nuclear Attraction Integrals Previous: 4.1 The need for a transformation

4.2 Laplace transform

Use the standard Laplace transform,

You can just evaluate the rhs to confirm this. We want the instance where , thus

 

What occurs when we use this in the context of a potential energy integral involving only 1s functions?

Conveniently, the laplace transform takes into a function with the appearance of a 1s gaussian of orbital exponent s centered on . A second application of the GPT and we can switch the order of integration, evaluating the integral over s second.

Now making the substitution amazingly cancels just about everything leaving

which everyone recognizes as a standard error function,



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