The vibrational bound states of isomerising disilyne

Mark M. Law, Carlo U. Perotto

Research output: Contribution to journalArticle

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.
Original languageEnglish
Article number064308
Number of pages9
JournalThe Journal of Chemical Physics
Volume139
Issue number6
DOIs
Publication statusPublished - 2013

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Wave functions
vibrational states
Acetylene
Potential energy surfaces
vinylidene
Isomerization
Excited states
acetylene
Electron energy levels
Ground state
isomerization
potential energy
Satellites
Molecules
ground state
energy
excitation
molecules

Cite this

The vibrational bound states of isomerising disilyne. / Law, Mark M.; Perotto, Carlo U.

In: The Journal of Chemical Physics, Vol. 139, No. 6, 064308, 2013.

Research output: Contribution to journalArticle

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