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Mickaël Véril 2019-12-17 11:34:14 +01:00
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@ -28,20 +28,15 @@
\newcommand{\pis}{\pi^\star}
\newcommand{\Ryd}{\mathrm{R}}
\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}}
\multicolumn{16}{c}{Dinitrogen}\\
\begin{tabular}{l|p{.6cm}p{1.1cm}p{1.4cm}p{1.7cm}p{.9cm}|p{.6cm}p{1.1cm}p{1.4cm}p{.9cm}|p{.6cm}p{1.1cm}p{.9cm}|p{.7cm}p{.7cm}p{.7cm}}
ine
\multicolumn{16}{c}{Water}\\
& \multicolumn{5}{c}{\AVDZ} & \multicolumn{4}{c}{\AVTZ}& \multicolumn{3}{c}{\AVQZ} & \multicolumn{3}{c}{Litt.}\\
State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Exp.$^b$ & Th.$^c$\\
$^1\Pi_g (n \rightarrow \pis)$ &9.44 &9.41 & 9.41 &9.41 & 9.41 &9.34 &9.33 &9.32 &9.34 &9.33 &9.31 &9.34 &9.31 &9.31 &9.27 \\
$^1\Sigma_u^- (\pi \rightarrow \pis)$ &10.06 &10.06& 10.06&10.05& 10.05 &9.88 &9.89 &9.88 &9.88 &9.87 &9.88 &9.92 &9.92 &9.92 &10.09 \\
$^1\Delta_u (\pi \rightarrow \pis)$ &10.43 &10.44& 10.43&10.43& 10.43 &10.29&10.30 & &10.29 &10.27 &10.28 &10.31 &10.27 &10.27 &10.54 \\
$^1\Sigma_g^+ (\Ryd)$ &13.23 &13.20& 13.18&13.18& 13.18 &13.01&13.00 &12.97 &12.98 &12.90 &12.89 &12.89 & &12.2 &12.20 \\
$^1\Pi_u (\Ryd)$ &13.28 &13.17& 13.13&13.13& 13.12 &13.22&13.14 &13.09 &13.03 &13.17 & &13.1$^d$&12.78 &12.90 &12.84 \\
$^1\Sigma_u^+ (\Ryd)$ &13.14 &13.13& 13.11&13.11& 13.11 &13.12&13.12 &13.09 &13.09 &13.09 &13.09 &13.2$^d$&12.96 &12.98 &12.82 \\
$^1\Pi_u (\Ryd)$ &13.64 &13.59& 13.56&13.56& 13.56 &13.49&13.45 &13.42 &13.46 &13.42 &13.37 &13.7$^d$&13.10 &13.24 &13.61 \\
$^3\Sigma_u^+ (\pi \rightarrow \pis)$ &7.67 &7.68& 7.69 &7.70 & 7.70 &7.68 &7.69 &7.70 &7.70 &7.71 &7.71 &7.74 &7.75 &7.75 &7.56 \\
$^3\Pi_g (n \rightarrow \pis)$ &8.07 &8.06& 8.05 &8.05 & 8.05 &8.04 &8.03 &8.02 &8.01 &8.04 &8.04 &8.03 &8.04 &8.04 &8.05 \\
$^3\Delta_u (\pi \rightarrow \pis)$ &8.97 &8.96& 8.96 &8.96 & 8.96 &8.87 &8.87 &8.87 &8.87 &8.87 &8.87 &8.88 &8.88 &8.88 &8.93 \\
$^3\Sigma_u^- (\pi \rightarrow \pis)$ &9.78 &9.76& 9.75 &9.75& 9.75 &9.68 &9.68 &9.66 &9.66 &9.68 & &9.66 &9.67 &9.67 &9.86 \\
\end{tabular}
State & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\CCSDTQP} & {\exCI} & {\CC{3}} & {\CCSDT} & {\CCSDTQ} & {\exCI}& {\CC{3}} & {\CCSDT} & {\exCI} & Exp.$^a$ & Th.$^b$ & Th.$^c$\\
$^1B_1 (n \rightarrow 3s)$ &7.51&7.50&7.53&7.53&7.53 &7.60&7.59&7.62&7.62 &7.65 &7.64 &7.68 &7.41 &7.81&7.57\\
$^1A_2 (n \rightarrow 3p)$ &9.29&9.28&9.31&9.32&9.32 &9.38&9.37&9.40&9.41 &9.43 &9.41 &9.46 &9.20 &9.30&9.33\\
$^1A_1 (n \rightarrow 3s)$ &9.92&9.90&9.94&9.94&9.94 &9.97&9.95&9.98&9.99 &10.00 &9.98 &10.02 &9.67 &9.91&9.91\\
$^3B_1 (n \rightarrow 3s)$ &7.13&7.11&7.14&7.14&7.14 &7.23&7.22&7.24&7.25 &7.28 &7.26 &7.30 &7.20 &7.42&7.21\\
$^3A_2 (n \rightarrow 3p)$ &9.12&9.11&9.14&9.14&9.14 &9.22&9.20&9.23&9.24 &9.26 &9.25 &9.28 &8.90 &9.42&9.19\\
$^3A_1 (n \rightarrow 3s)$ &9.47&9.45&9.48&9.49&9.49 &9.52&9.50&9.53&9.54 &9.56 &9.54 &9.58 &9.46 &9.78&9.50\\
\end{tabular}