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.
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Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations †
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December 2021
Research Article|
December 01 2021
Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations †
Special Collection:
Virtual issue on Molecular Spectroscopy
Peter M. Felker;
Peter M. Felker
*
a
Department of Chemistry and Biochemistry, University of California
, Los Angeles, CA 90095-1569, USA
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Zlatko Bačić
Zlatko Bačić
*
b
Department of Chemistry, New York University
, New York 10003, USA
c
NYU-ECNU Center for Computational Chemistry at NYU Shanghai
, Shanghai 200062, China
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†
Part of Special Issue “John Z.H. Zhang Festschrift for celebrating his 60th birthday”.
Chin. J. Chem. Phys. 34, 728–740 (2021)
Article history
Received:
October 09 2021
Accepted:
October 31 2021
Citation
Peter M. Felker, Zlatko Bačić; Intra- and intermolecular rovibrational states of HCl-H2O and DCl-H2O dimers from full-dimensional and fully coupled quantum calculations. Chin. J. Chem. Phys. 1 December 2021; 34 (6): 728–740. https://doi.org/10.1063/1674-0068/cjcp2110189
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