Ab Initio Wave Functions For Ground State Of Hydrocarbons
- 1 January 1971
- journal article
- research article
- Published by Wiley in Bulletin des Sociétés Chimiques Belges
- Vol. 80 (5-6) , 585-594
- https://doi.org/10.1002/bscb.19710800527
Abstract
All‐electrons SCF‐LCAO‐MO computations for methane, ethane, propane, n‐butane, i‐butane, ethylene, propene, 1‐butene, trans‐2‐butene and acetylene are presented. The basic functions are contracted gaussian orbitals. Theoretical results are discussed and related to available experimental data.Keywords
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