HCl–H₂O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts

Abstract

The interaction between HCl and H2O is of considerable theoretical and experimental interest due to its important role in atmospheric chemistry and understanding the onset of the dissociation of HCl...

DCl–H2O, HCl–D2O, and DCl–D2O Dimers: Inter- and Intramolecular Vibrational States and Frequency Shifts from Fully Coupled Quantum Calculations on a Full-Dimensional Neural Network Potential Energy Surface

“…One of the two symmetrically equivalent nonplanar minimum-energy structures of the HCl–H 2 O dimer on PES-2021, from ref . The distances are in ångstrom, and angles are in deg.…”

“…This major gap was finally filled by our recent theoretical study reported in ref , denoted hereafter as paper I. Its aims were twofold.…”

“…The second key element is the computational scheme particularly well suited to take advantage of the above insight. The full (ro)­vibrational Hamiltonian of the dimer, ,, 9D in the case of HCl–H 2 O and the isotopologues, is partitioned into a (5D) rigid-monomer intermolecular vibrational Hamiltonian, two intramolecular vibrational Hamiltoniansone for the water monomer (3D) and another for the hydrogen chloride moiety (1D), and a 9D remainder term. The three reduced-dimension Hamiltonians are each diagonalized separately, and small portions of their low-energy eigenstates are included in a compact (9D) product contracted basis covering all internal, intra- and intermolecular, DOFs.…”

Femtochemistry of bimolecular reactions from weakly bound complexes: computational study of the H + H′OD → H′OH + D or HOD + H′ exchange reactions

“…The complex (HCl) [44][45][46] Fourier transform infrared (FTIR) spectroscopy in supersonic jets, 47,48 inert matrices [49][50][51][52][53][54] and Helium nanodroplets, [55][56][57] time-of-flight mass spectrometry and velocity-map imaging used to observe vibrational predissociation of the complex 58,59 and infrared cavity ringdown spectroscopy. 60,61 Many theoretical analyses using ab initio electronic structure methods [62][63][64][65][66][67][68][69][70][71][72][73][74][75][76] were published as well.…”

Efficient prediction for high precision CO‐N2 potential energy surface by stacking ensemble DNN

“… 23 Jiang et al 24 proposed a rigorous, accurate, and efficient permutation invariant polynomial‐neural network approach (PIP‐NN) to fit the PESs of gas‐surface systems, In PIP‐NN, symmetries are enforced by symmetrized monomial inputs of neural networks. It has been successfully used to construct accurate PESs for Ne‐C 2 H 2 , H 2 O‐CO, HCl‐H 2 O, 25–28 and so on.…”