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The barrier to internal rotation in Ge 2 H 6
Author(s) -
Hinchliffe Alan
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010212
Subject(s) - wave function , internal rotation , basis set , chemistry , rotation (mathematics) , yield (engineering) , conformational isomerism , computational chemistry , crystallography , physics , atomic physics , thermodynamics , molecule , geometry , mathematics , density functional theory , mechanical engineering , organic chemistry , engineering
High‐quality SCF‐MO calculations yield a barrier to internal rotation of 1.70 kJ mole −1 for Ge 2 H 6 . 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 GeH 4 and the staggered and eclipsed conformers of Ge 2 H 6 . The magnitude of the calculated barrier is more physically reasonable than those deduced from experimental data. Comparisons are made across the two series X 2 H 6 and CH 3 XH 3 .
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