Abstract
High-accuracy molecular orbital calculations have been carried out on different geometries of the hydrogen fluoride dimer and the mixed water–hydrogen fluoride dimer. A zigzag (near linear) structure is predicted for the hydrogen fluoride dimer with a dimerization energy in reasonable agreement with experiment. One geometry of the mixed water–hydrogen fluoride dimer has a very large stabilization energy (10 kcal/mole), and a microwave experiment is proposed to determine its exact structure. Changes in molecular properties and charge distribution upon dimer formation are calculated and a dimer rotational barrier determined.
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.
