ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
For symmetry-constrained boranes B10H102-, B12H122-, 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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540120914
Permalink