ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
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.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540120914
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