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

Volume 34 Issue 6

Dec. 2021

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Chinese Journal of Chemical Physics > 2021 > 34(6): 728-740. > DOI: 10.1063/1674-0068/cjcp2110189

Peter M. Felker, Zlatko Bačić. Intra- and Intermolecular Rovibrational States of HCl-H

$_\textbf{2}$ O and DCl-H

$_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 728-740. DOI: 10.1063/1674-0068/cjcp2110189

Citation:

Peter M. Felker, Zlatko Bačić. Intra- and Intermolecular Rovibrational States of HCl-H

$_\textbf{2}$ O and DCl-H

$_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 728-740. DOI: 10.1063/1674-0068/cjcp2110189

Peter M. Felker, Zlatko Bačić. Intra- and Intermolecular Rovibrational States of HCl-H

$_\textbf{2}$ O and DCl-H

$_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 728-740. DOI: 10.1063/1674-0068/cjcp2110189

Citation:

Peter M. Felker, Zlatko Bačić. Intra- and Intermolecular Rovibrational States of HCl-H

$_\textbf{2}$ O and DCl-H

$_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations[J]. 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 $_\textbf{2}$ O and DCl-H $_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations

Peter M. Felker^a, ,,
Zlatko Bačić^{b, c, ,}

a.
Department of Chemistry and Biochemistry, University of California, Los Angeles, CA 90095-1569, USA
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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Corresponding author:
Peter M. Felker, E-mail: felker@chem.ucla.edu

Bačić Zlatko, E-mail: zlatko.bacic@nyu.edu
Received Date: October 08, 2021
Accepted Date: October 30, 2021
Available Online: November 09, 2021
Issue Publish Date: December 26, 2021

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Abstract

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 $_2$ 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.
- Weakly bound dimers,
- Rovibrational states,
- Quantum calculations

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^†Part of Special Issue "John Z.H. Zhang Festschrift for celebrating his 60th birthday".

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Intra- and Intermolecular Rovibrational States of HCl-H $_\textbf{2}$ O and DCl-H $_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations

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Intra- and Intermolecular Rovibrational States of HCl-H2 _\textbf{2} O and DCl-H2 _\textbf{2} O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations

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Intra- and Intermolecular Rovibrational States of HCl-H $_\textbf{2}$ O and DCl-H $_\textbf{2}$ O Dimers from Full-Dimensional and Fully Coupled Quantum Calculations