The B(H2)nH2 binding energies, for n = 0–3

✍ Scribed by Charles W. Bauschlicher Jr.

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 588 KB
• Volume: 261
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(96)01002-0

✦ Synopsis

The complete basis set limit B-H, dissociation energy (0,) is determined to be 133 cm-'. This is in good agreement with the estimate made by Alexander. The optimal structures for B(H,), (n = I-3) have the H, bond axes aligned with the open-shell B 2p orbital to maximize the B to H, cr * donation. The H, bond midpoints and B atom all lie in a plane. For n = 4, the analogous structure is slightly above the most stable isomer, which adds an H, molecule above one pair of H, molecules in B(H,),. This non-planar B(H,), structure is that recently deduced from the B-H, and HZ-H, potentials. The computed H, binding energies for n = 2-4 are between about 150 and 170 cm-' and are expected to be S-10 cm-' too small.