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Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations†.
- Source :
- Chinese Journal of Chemical Physics (1674-0068); Dec2021, Vol. 34 Issue 6, p728-740, 13p
- Publication Year :
- 2021
-
Abstract
- 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<subscript>2</subscript>O (HH) and DCl-H<subscript>2</subscript>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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16740068
- Volume :
- 34
- Issue :
- 6
- Database :
- Complementary Index
- Journal :
- Chinese Journal of Chemical Physics (1674-0068)
- Publication Type :
- Academic Journal
- Accession number :
- 154940726
- Full Text :
- https://doi.org/10.1063/1674-0068/cjcp2110189