An SCF study of 10-vertex and 12-vertex boranes and heteroboranes

✍ Scribed by Rudolf Zahradník; V. Balaji; Josef Michl

• Publisher: John Wiley and Sons
• Year: 1991
• Tongue: English
• Weight: 866 KB
• Volume: 12
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540120914

✦ Synopsis

For symmetry-constrained boranes B l a i r , Bl,Hf, , and their valence isoelectronic analogues containing a single hetero atom, completely optimized geometries were obtained using Hartree-Fock SCF calculations with the 3-21G and 6-31G* basis sets. For the anionic and dianionic species, the geometry optimization was also carried out using the 6-31 + G* basis set. Harmonic vibrational frequencies were obtained at HF/3-21G level. The results compare well with experiment where available.