Intra- and Intermolecular Rovibrational States of HCl-H\begin{document}$ _\textbf{2} $\end{document}O and DCl-H\begin{document}$ _\textbf{2} $\end{document}O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations |
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| Authors: | Peter M Felker Zlatko Ba?i? |
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| Affiliation: | a.Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USAb.Department of Chemistry, New York University, New York 10003, USAc.NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China |
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| Abstract: | We report full-dimensional and fully coupled quantum bound-state calculations of the \begin{document}$ J $\end{document} = 1 intra- and intermolecular rovibrational states of two isotopologues of the hydrogen chloride-water dimer, HCl-H\begin{document}$ _2 $\end{document}O (HH) and DCl-H\begin{document}$ _2 $\end{document}O (DH). The present study complements our recent theoretical investigations of the \begin{document}$ J $\end{document} = 0 nine-dimensional (9D) vibrational level structure of these and two other H/D isotopologues of this noncovalently bound molecular complex, and employs the same accurate 9D permutation invariant polynomial-neural network potential energy surface. The calculations yield all intramolecular vibrational fundamentals of the HH and DH dimers and the low-energy intermolecular rovibrational states in these intramolecular vibrational manifolds. The results are compared with those of the 9D \begin{document}$ J $\end{document} = 0 calculations of the same dimers. The energy differences between the \begin{document}$ K $\end{document} = 1 and \begin{document}$ K $\end{document} = 0 eigenstates exhibit pronounced variations with the intermolecular rovibrational states, for which a qualitative explanation is provided.![]() |
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| Keywords: | Weakly bound dimers Rovibrational states Quantum calculations |
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