Ga2H2: planar dibridged, vinylidene-like, monobridged, and trans equilibrium geometries
✍ Scribed by Zoltán Palágyi; Henry F. Schaefer III; Ede Kapuy
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 490 KB
- Volume
- 203
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The singlet potential energy surface of Ga2H1 has been studied using the self-consistent-field (SCF), single and double excitation configuration interaction (CISD ), and single and double excitation coupled cluster (CCSD) methods. Optimized geometries and harmonic vibrational frequencies were obtained for four geometrical isomers with a double-zeta plus polarization basis set (DZP) . Relative energies of the above structures were also predicted using a triple-zeta plus polarization basis set augmented with a set off functions on the gallium atoms (TZP+f ). For final energetic predictions with this basis set we included the effects of triple excitations perturbatively using the CCSD(T) method. The planar dibridged structure is the global minimum -two additional low-lying minima were found, corresponding to tram-bent and vinylidene-like structures. Our analysis also predicts the existence of a remarkable low-lying monobridged minimum, which has recently been observed experimentally for S&HZ, and predicted by ab initio methods for the valence-isoelectronic AlzHz.