Abstract
In Symmetry-Adapted Perturbation Theory the charge-transfer energy is normally absorbed into the induction energy, but it can be treated separately. There are two contributions: the long-range or polarization term, which ignores effects due to exchange of electrons between the interacting molecules, and an exchange term. The sum of the two is much smaller than the polarization term, by up to an order of magnitude. The net contribution to hydrogen bond energies is a few kJ mol −1 at equilibrium, and is approximately proportional to the exchange-repulsion energy at other geometries and no more than 10% of it in magnitude.
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.
