The barrier to internal rotation in Ge2H6
作者:
Alan Hinchliffe,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 2
页码: 185-188
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010212
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractHigh‐quality SCF‐MO calculations yield a barrier to internal rotation of 1.70 kJ mole−1for 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 GeH4and 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 X2H6and C
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