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cusp (Read 1786 times)
Gerrit-Jan Linker
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cusp
04.11.13 at 09:48:10
 
cusp
 
A cusp is a pointed end where two curves meet
Source: www.oxforddictionaries.com/definition/english/cusp
 
The wavfunction should have a cusp at the nucleus due to the Coulomb attraction: eQ/r is maximum close to r=0. That is the curve from -r and the curve from +r should meet in pointed ends at r=0. Gaussian type orbitals (GTOs) do not have a cusp at the nucleus. The derivative of a gaussian at r=0 is zero. Slater type orbitals (STOs) have the correct shape at the nucleus.
 
A similar cusp should be exhibited by the electron-electron repulsion: ee/r close to r=0.
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« Last Edit: 04.11.13 at 10:01:53 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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