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David Strubbe edited Sternheimer2.tex
over 9 years ago
Commit id: a9d78a4b89b22d24ef73c8c87e82e7db1649e5f5
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diff --git a/Sternheimer2.tex b/Sternheimer2.tex
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Z^{*}_{i j \alpha} = -\frac{\partial^2 E}{\partial \mathcal{E}_i \partial R_{j \alpha}}
= \frac{\partial \mu_i}{\partial R_{j \alpha}} = Z_{\alpha} \delta_{ij} - \sum_n^{\rm occ} \left< \varphi_n \left| r_i \right| \frac{\partial \varphi_n}{\partial R_{j \alpha}} \right>
\end{align}
The intensities for each mode for absorption of radiation polarized in direction $i$, which can be used to predict infrared spectra, are calculated by multiplying by the
normal mode normal-mode eigenvector $x$
\begin{align}
I_i = \sum_{j \alpha} Z^{*}_{ij \alpha} x_{j \alpha}\ .
\end{align}