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Updated: Mar 7, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Theoretical study of HCN-water interaction: five dimensional potential energy surfaces
Ernesto Quintas Sánchez1, Marie-Lise Dubernet1
1LERMA, Observatoire de Paris, PSL Research University, CNRS, Sorbonne University, UPMC Univ Paris 06, 5 Place Janssen, 92190 Meudon, France. marie-lise.dubernet@obspm.fr.
Abstract:
A new five-dimensional potential energy surface is calculated at the coupled-cluster CCSD(T) level of theory for the HCN-water system, treating both monomers as rigid rotors. The associated methodology, which combines extensive ab initio calculations of moderate accuracy (CCSD(T)/AVDZ) and a fitting procedure involving a much lower angular coverage with more accurate ab initio calculations (CCSD(T)/CBS), is described in detail. This methodology provides a time-saving approach to compute quantitatively accurate potential energy surfaces with reasonable computational effort. Our potential reproduces the main features reported in the literature, and will allow us to perform the first quantum and semi-classical simulations of the collisional dynamic on this system.
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