Electronic Resource
New York, NY [u.a.]
:
Wiley-Blackwell
Journal of Computational Chemistry
1 (1980), S. 185-188
ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
High-quality SCF-MO calculations yield a barrier to internal rotation of 1.70 kJ mole-1 for Ge2H6. A new contraction scheme is reported for Dunning's larger Ge basis set. Geometry optimization, although carried out, is unimportant in this particular calculation. Wavefunctions and properties are reported for GeH4 and the staggered and eclipsed conformers of Ge2H6. The magnitude of the calculated barrier is more physically reasonable than those deduced from experimental data. Comparisons are made across the two series X2H6 and CH3XH3.
Additional Material:
5 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540010212
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