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Variation of calculated single bond lengths in saturated hydrocarbon and silicon hydride molecules
Author(s) -
Verwoerd W. S.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180609
Subject(s) - mindo , mndo , chemistry , bond length , molecule , atomic orbital , molecular orbital , orbital hybridisation , hydrocarbon , hydride , computational chemistry , crystallography , molecular orbital theory , physics , electron , organic chemistry , metal , quantum mechanics
A series of saturated X n H m ( X being either C or Si) molecules is studied using the MINDO /3 and MNDO quantum‐chemistry procedures. We find that the proximity of H atoms tends to shorten X X bonds, and that this effect is (especially for MINDO /3) much larger than a similar trend in experimental values. The connection between this and hybridization values calculated from localized orbitals is investigated. It is found that the hybridization model works well for X H bonds, whereas for X X bonds non‐σ‐bond effects also play a significant role. It is shown that the changes in electronic structure may be directly connected to differences in X and H atomic levels, so that similar bond length differences may be expected in other molecular orbital calculations.