Abstract
Full-dimensional variational calculations are reported for the isomerising disilyne molecule, Si2H2. Large-scale calculations using coordinates based on orthogonal satellite vectors permitted the computation of excited vibrational state energies and wavefunctions for all four isomeric forms: dibridged Si(H2)Si, monobridged Si(H)SiH, disilavinylidene H2SiSi, and trans-bent HSiSiH. Energies and wavefunctions have been determined for the lowest 2400 totally symmetric vibrational states; this set includes highly excited states above all three chemically relevant isomerisation barriers--up to about 8300 cm(-1) above the (dibridged) ground state. States strongly localised in the dibridged, monobridged, and disilavinylidene regions of the potential energy surface have been found as well as many partially or fully delocalised states. For the trans-bent form, only partially localised states have been identified. Comparisons are made with similar literature calculations on the isovalent acetylene-vinylidene system HCCH/H2CC.
Sign-in/Register to access full text options 
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.
