Abstract
A set of relationships between parameters of the Dunham and Murrell-Sorbie potential energy function is developed. By employing Taylor series expansion and comparison of terms arranged in increasing order of bond length, a set of Dunham coefficients is obtained as functions of Murrell- Sorbie parameters. The conversion functions reveal the importance of factorials in extracting Dunham coefficients from Murrell-Sorbie parameters. Plots of both functions, based on parameters of the latter, reveal good correlation near the equilibrium bond length for a group of diatomic molecules. Potential function relations, such as that shown in this paper, are useful when the preferred/reliable data is based on a potential function different from that adopted in available computational software.
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.
