Abstract
Ab initio calculations were carried out for dimers of acetylene and a polyyne chain with two to five triple bonds at the MP2 level. The structure and energies of several symmetry-constrained structures were found and used to guide refinement of a model potential that could be applied to longer polyyne chains. The slice of the intermolecular potential surface for sliding an acetylene along the polyyne chain in a T-shaped orientation was mapped and showed shallow corrugation over a large region. This amounts to slipperiness in this type of weak bonding.
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.
