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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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