Abstract
The lowest three potential energy surfaces for the I(2P3/2,2P1/2)+HI(X1Σ) reaction have been developed using extensive ab initio electronic structure calculations including the spin–orbit interaction. Using the ab initio potential energy surfaces, we simulate experimentally-observed transition state spectra for the I+HI and I+DI reactions by calculating photodetachment spectra of the IHI− and IDI− anions. Very good agreement was obtained between theory and experiment. When the hydrogen atom is replaced by Mu, which is a very light isotope of hydrogen, it was found that the I+MuI reaction system has a bound vibrational-bonding state whose wavefunction is highly localized around the transition state region on the ground-state potential energy surface. All other systems containing heavier hydrogen isotopes show only a van der Waals bonding feature.
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.
