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Sonntag, 10. März 2013

QM 006: INDO One-electron Integrals

In Frank, Computational Chemistry, Eq. 3.86 is
μA|h|μA=μA|122Va|μANucleiaAμA|Va|μA.

Is there a reason for not writing it as
μA|h|μA=μA|122|μANucleia=AμA|Va|μA?

1 Kommentar:

  1. $\left< \mu_A \left| -\frac{1}{2}\nabla^2 - \bf{V}_a \right| \mu_A \right>$ is treated as a parameter in semiempirical methods

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