Abstract
The basis set superposition error (BSSE) of hydrogen-bonded trimers, (NH3)3, (H2O)3, (HF)3, (PH3)3, (H2S)3 and (HCl)3, was examined using the Counterpoise (CP) approach at the MP2 level with various basis sets. Trimers from periods 1 and 2 elements showed a similar trend in the geometrical variations, even though the CP-corrections on the interaction energies of the latter were much larger. The degree of the changes in the bond length was not significant when a sufficiently large basis set was used. The CP-correction function, δE(fCP), made a considerable contribution to the complexation energy, ΔEc, even with the largest basis set.
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.
