COMPUTATIONAL APPROACHES TO THE DETERMINATION OF THE MOLECULAR GEOMETRY OF ACROLEIN IN ITS $T_1(n,\pi^{*})$ STATE
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Abstract
The spectroscopically derived inertial constants for acrolein (propenal) in its
lccc}\hline \rule[0mm]{0mm}{3mm}{Method} & \emph{A} & \emph{B} & \emph{C} & {Method} & \emph{A} & \emph{B} & \emph{C} \ \hline \rule[0mm]{0mm}{3mm}{CASPT2(6,5), \emph{Int.~J.~Quant.~Chem.}~\textbf{108}, 2719 (2008).}}& 1.667 & 0.1491 & 0.1368 &{UCCSD(T)
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Author Institution: Department of Chemistry, University of Wisconsin-Eau Claire; Eau Claire, WI 54702