| Autor: |
Allinger, Norman L., Fermann, Justin T. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 3/22/1997, Vol. 106 Issue 12, p5143, 8p, 4 Diagrams, 5 Charts |
| Abstrakt: |
Studies the torsional potential function for butane using increasingly complete basis sets and treatments of electron correlation until it was shown that the sequence of relative energies approached convergence. Estimation of the Schrodinger limit in the Born-Oppenheimer equation; Equilibrium energies relative to the anti-conformation by focal point extrapolation. |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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