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C2H2

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Pierre-Francois Loos 2020-06-07 14:17:56 +02:00
parent 3b0b45df39
commit 7100fb7bf2
1 changed files with 5 additions and 5 deletions
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BSEdyn.tex
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@ -862,9 +862,9 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
& 5.81 & 5.73 & 6.30 & 5.72 & 6.27 \\
% & 5.63 & 5.85 & 6.22 & 5.94 & 6.33 \\
\\
\ce{C2H2} & $^1\Sigma_{u}^-(\pi \ra \pis)$ & & & & &
\ce{C2H2} & $^1\Sigma_{u}^-(\pi \ra \pis)$ & 12.28 & 7.37 & 7.05 & -0.32 & 1.026
& 7.28 & 7.24 & 7.15 & 7.26 & 7.10 \\
& $^1\Delta_{u}(\pi \ra \pis)$ & & & & &
& $^1\Delta_{u}(\pi \ra \pis)$ & & 7.74 & 7.46 & -0.29 & 1.025
& 7.62 & 7.56 & 7.48 & 7.59 & 7.44\\
\\
%T2: check state ordering in BSE calculation
@ -934,11 +934,11 @@ In accordance with the success of the dTDA, the remaining calculations of the pr
& 5.72 & 5.46 & 5.49 & 5.44 & 5.61 \\
% & 4.73 & 4.46 & 5.27 & 4.55 & 4.57 \\
\\
\ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & & & & &
\ce{C2H2} & $^3\Sigma_{u}^+(\pi \ra \pis)$ & 12.28 & 7.22 & 6.48 & -0.73 & 1.056
& 5.79 & 5.75 & 5.45 & 5.76 & 5.53 \\
& $^3\Delta_{u}(\pi \ra \pis)$ & & & & &
& $^3\Delta_{u}(\pi \ra \pis)$ & & 7.70 & 7.08 & -0.62 & 1.053
& 6.62 & 6.57 & 6.41 & 6.60 & 6.40 \\
& $^3\Sigma_{u}^-(\pi \ra \pis)$ & & & & &
& $^3\Sigma_{u}^-(\pi \ra \pis)$ & & 8.16 & 7.66 & -0.51 & 1.049
& 7.31 & 7.27 & 7.12 & 7.29 & 7.08 \\
\\
\ce{C2H4} & $^3B_{1u}(\pi \ra \pis)$ & 11.49 & 6.54 & 5.85 & -0.69 & 1.065