This study, entitled "HCl-H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts" was published in Physical Chemistry Chemical Physics (PCCP). The paper was selected for the Themed Collection: 2021 PCCP HOT Articles. The authors of the study are Yang Liu and Jun Li (Chongqing University), Peter M. Felker (UCLA), and NYU Professor of Chemistry Zlatko Bacic.
This paper provides the first comprehensive, quantitative characterization of the paradigmatic and much studied hydrogen-bonded complex HCl-H2O. An accurate full-dimensional (9D) PES was developed based on high-level ab initio electronic structure calculations, using the permutationally invariant polynomial-neural network method. The first fully coupled 9D quantum calculations of the inter- and intramolecular vibrational states of the HCl-H2O dimer, their frequency shifts, and the vibrationally averaged geometry of the dimer, were performed on the new PES. The calculated properties of the dimer are in excellent agreement with the available spectroscopic data.
The NYU research was supported by the NSF.
