Abstract
A theoretical framework is developed for the calculation of rate constants by sampling connected pathways composed of local minima and transition states that link them together. The theory is applicable to two-state or effective two-state systems and is applied to permutational or morphological isomerization in a two-dimensional cluster of seven Lennard-Jones atoms, water clusters containing eight and nine molecules, and a cluster of 38 Lennard-Jones atoms, which exhibits a double funnel energy landscape.
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.
