Abstract
Barrier heights of the internal rotation and inversion motions of methylamine, dimethylamine and trimethylamine molecules were calculated with the CCSD(T)//B3LYP methodology in combination with the cc-pVTZ, cc-pVQZ, and cc-pCVTZ basis sets of Dunning. The complete basis set (CBS) extrapolation procedure and core-valence (CV) correlation effects are also examined to the barrier heights. Our best estimate results (CCSD(T)/CBS+CV//B3LYP/cc-pVQZ) are in very good agreement with the experimental data, indicating the use of this methodology to provide accurate predictions of structures and barrier heights for other systems
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.
