 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 1]](so5077fig1mag.jpg)
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Figure 1
The X-ray constrained wavefunction ![[\Psi_{\rm {opt}}=\Psi_{\lambda=\lambda_{\rm {opt}}}]](teximages/so5077fi9.svg) which makes the Lagrangian expression J in equation (4) stationary at the value of the Lagrange multiplier λ = λopt (whose value yields a desired value of goodness-of-fit between the calculated and experimental data, Δ = GoF2[Ψopt]) is smoothly connected to the ab initio quantum mechanical wavefunction ΨQM = Ψλ=0 at λ = 0. Without such a connection (shown by the blue pathway) there could be many possible wavefunctions, represented by the orange balloon, which could yield the desired level of fit Δ. In practice, one usually drops the `opt' subscript, and the desired Δ is simply called GoF2. |
![[Figure 1]](so5077fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
