Disilyne (Si sub 2 H sub 2 ) revisited

Journal Article · Thu Jul 12 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100377a036· OSTI ID:6429873

Colegrove, B T ^[1]; Schaefer, III, H F ^[2]

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1. Univ. of California, Berkeley (USA) Univ. of Georgia, Athens (USA)
2. Univ. of Georgia, Athens (USA)

The singlet potential energy surface of Si{sub 2}H{sub 2} has been explored by using ab initio theoretical methods. Complete geometry optimizations and vibrational frequency analyses were performed for 11 different structural isomers at the self-consistent field (SCF) and single and double excitation configuration interaction (CISD) levels of theory using double-{zeta} plus polarization (DZP) and triple-{zeta} plus double polarization (TZ2P) basis sets. Several extended basis sets including diffuse and higher angular momentum functions were employed in determining the final energetics of this system. Our analysis of the potential energy surface confirms that the global minimum is a C{sub 2v} dibridged structure and reveals two minima and three transition states in the range 10-15 kcal/mol above the dibridged. We discuss the bonding character of the various isomers and identify the inert pair effect and the instability of the Si-Si {pi} bonds as factors contributing to the relative stabilities.

• OSTI ID: 6429873
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:14; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
BONDING
CALCULATION METHODS
ENERGY
FABRICATION
GEOMETRY
JOINING
MATHEMATICAL MODELS
MATHEMATICS
POTENTIAL ENERGY
SELF-CONSISTENT FIELD
SILICON COMPOUNDS
SURFACE FORCES