Intra- and Intermolecular Rovibrational States of HCl-H _\textbf2 O and DCl-H _\textbf2 O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations

Peter M. Felker; Zlatko Bačić

doi:10.1063/1674-0068/cjcp2110189

Peter M. Felker, Zlatko Bačić. Intra- and Intermolecular Rovibrational States of HCl-H _\textbf2 O and DCl-H _\textbf2 O Dimers from Full-Dimensional and Fully Coupled Quantum CalculationsJ. Chinese Journal of Chemical Physics , 2021, 34(6): 728-740. DOI: 10.1063/1674-0068/cjcp2110189

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Intra- and Intermolecular Rovibrational States of HCl-H _\textbf2 O and DCl-H _\textbf2 O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations

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We report full-dimensional and fully coupled quantum bound-state calculations of the J = 1 intra- and intermolecular rovibrational states of two isotopologues of the hydrogen chloride-water dimer, HCl-H _2 O (HH) and DCl-H _2 O (DH). The present study complements our recent theoretical investigations of the J = 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 J = 0 calculations of the same dimers. The energy differences between the K = 1 and K = 0 eigenstates exhibit pronounced variations with the intermolecular rovibrational states, for which a qualitative explanation is provided.

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Intra- and Intermolecular Rovibrational States of HCl-H _\textbf2 O and DCl-H _\textbf2 O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations

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