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Next: 3.3 Symmetric form of Up: 3 --Kinetic Energy Integrals Previous: 3.1

3.2 Asymmetric form of

Simply applying the results shown in equation 3.5 within equation 3.1 gives a form of which appears as a sum of three overlap--type integrals with various multiplicative constants. To display the particular overlap integrals involved in that sum we will use a particular notation derived from the bra and ket notation common in physics. Let denote a gaussian where the angular momentum has been increased or decreased by n in the coordinate. In other words,

Thus, given that the overlap between two gaussians and is

the construction denotes an overlap integral between and a gaussian derived from by incrementing the exponent of x by 2. In this way, we can write the asymmetric form of the kinetic energy integral using equations 3.2 and 3.5 as

I havn't yet got this to work in my program.



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