Abstract
Ab initio quantum mechanical methods five been used to study the singlet potential energy surface of Al 2 H 2 . Optimum geometries and harmonic vibrational frequencies were obtained for four geometrical isomers using the self-consistent-field (SCF), configuration interaction (CI), and coupled cluster (CC) methods. Both correlation methods including single and double excitations (CISD, CCSD) were employed, and all wave functions were determined with both DZP and TZ2P basis sets. Final energy predictions are obtained using large atomic natural orbital basis sets, and including the effects of triple excitations perturbatively using CCSD(T) methods. We found the planar dibridged structure to be the global minimum, as predicted earlier by Baird
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.
