Abstract
We use ab initio electronic structure methods to calculate the many-body decomposition of the binding energies of the OH.(H2O)n (n=2,3) complexes. We employ MP2 and CCSD(T) levels of theory with aug-cc-pVDZ and aug-cc-pVTZ basis sets and analyze the significance of the nonpairwise interactions between OH radical and the surrounding water molecules. We also evaluate the accuracy of our newly developed potential function, the modified Thole-type model, for predicting the many-body terms in these complexes. Our analysis of the many-body contributions to the OH.(H2O)n binding energies clearly shows that they are just as important in the OH interactions with water as they are for interactions in pure water systems.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
