Theoretical Study of HCN-Water Interaction: Five Dimensional Potential Energy Surfaces
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.
Recommended Citation
E. Quintas-Sánchez and M. Dubernet, "Theoretical Study of HCN-Water Interaction: Five Dimensional Potential Energy Surfaces," Physical Chemistry Chemical Physics, vol. 19, no. 9, pp. 6849 - 6860, Royal Society of Chemistry, Feb 2017.
The definitive version is available at https://doi.org/10.1039/c6cp07894j
Department(s)
Chemistry
International Standard Serial Number (ISSN)
1463-9076
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2017 Royal Society of Chemistry, All rights reserved.
Publication Date
20 Feb 2017
PubMed ID
28218316
