Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations
| Autor: | Peter M. Felker, Zlatko Bačić |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Chinese Journal of Chemical Physics. 34:728-740 |
| ISSN: | 2327-2244 1674-0068 |
| DOI: | 10.1063/1674-0068/cjcp2110189 |
| Popis: | 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-H2O (HH) and DCl-H2O (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. |
| Databáze: | OpenAIRE |
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