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Published on: February 11, 2012
Monobridged Si2H4
1Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts 02138, USA. mccarthy@cfa.harvard.edu
The Journal of Chemical Physics
|February 25, 2006
Summary
A new silicon molecule, H(2)Si(H)SiH, was discovered using microwave spectroscopy. This isomer is close in energy to disilene and may be detectable in interstellar space.
Area of Science:
- Physical Chemistry
- Astrochemistry
- Computational Chemistry
Background:
- Silane (SiH4) isomers are crucial in silicon chemistry.
- Understanding the potential energy surface of Si2H4 isomers is key to their identification.
Purpose of the Study:
- To detect and characterize a new monobridged isomer of Si2H4.
- To investigate the inversion pathway and energetics of this isomer.
- To assess its potential for radioastronomical detection.
Main Methods:
- Fourier transform microwave spectroscopy of supersonic molecular beams.
- High-level coupled cluster theory calculations.
- Transition state calculations.
Main Results:
- The rotational spectrum of the monobridged Si2H4 isomer, H(2)Si(H)SiH, was successfully detected.
- This isomer is energetically close to disilene (7 kcal/mol higher) and possesses a significant dipole moment (1.14 D).
- High-frequency inversion was observed, likely occurring in two steps with a low barrier (2-3 kcal/mol).
Conclusions:
- The monobridged Si2H4 isomer is a plausible candidate for radioastronomical detection due to its favorable energetics and polarity.
- Further searches for silylsilylene, a related isomer, are ongoing.
- The discovery provides insights into the complex chemistry of silicon hydrides.
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