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Barrier to Internal Rotation in Ethane
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| Zeitschriftentitel: | The Journal of Chemical Physics |
|---|---|
| Personen und Körperschaften: | , |
| In: | The Journal of Chemical Physics, 45, 1966, 7, S. 2593-2599 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
AIP Publishing
|
| Schlagwörter: |
| author_facet |
Clementi, E. Davis, D. R. Clementi, E. Davis, D. R. |
|---|---|
| author |
Clementi, E. Davis, D. R. |
| spellingShingle |
Clementi, E. Davis, D. R. The Journal of Chemical Physics Barrier to Internal Rotation in Ethane Physical and Theoretical Chemistry General Physics and Astronomy |
| author_sort |
clementi, e. |
| spelling |
Clementi, E. Davis, D. R. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.1727979 <jats:p>A series of SCF LCAO MO computations for the ethane molecule are reported for both the staggered and eclipsed form. The obtained wavefunctions are better than those previously reported in literature. From this work the following conclusions can be derived. (1) The height of the internal rotation barrier is rather insensitive to the choice of the basis set. This explains the good agreement between computed and experimental barrier height found by Pitzer and Lipscomb. These authors obtained a total energy of −78.99115 a.u. for the staggered form and −78.98593 a.u. for the eclipsed form. Our best computation gives a total energy of −79.10824 a.u. for the staggered form and −79.10247 a.u. for the eclipsed form. The experimental barrier height is 0.0048±0.0005 a.u. (3.03±0.3 kcal). (2) The SCF LCAO MO functions are adequate in reproducing the barrier; therefore correlation effects are rather unimportant. As a consequence, these computations support indirectly the simple electrostatic model advanced, for example, by Karplus and Parr.</jats:p> Barrier to Internal Rotation in Ethane The Journal of Chemical Physics |
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AIP Publishing, 1966 |
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AIP Publishing, 1966 |
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| title |
Barrier to Internal Rotation in Ethane |
| title_unstemmed |
Barrier to Internal Rotation in Ethane |
| title_full |
Barrier to Internal Rotation in Ethane |
| title_fullStr |
Barrier to Internal Rotation in Ethane |
| title_full_unstemmed |
Barrier to Internal Rotation in Ethane |
| title_short |
Barrier to Internal Rotation in Ethane |
| title_sort |
barrier to internal rotation in ethane |
| topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
| url |
http://dx.doi.org/10.1063/1.1727979 |
| publishDate |
1966 |
| physical |
2593-2599 |
| description |
<jats:p>A series of SCF LCAO MO computations for the ethane molecule are reported for both the staggered and eclipsed form. The obtained wavefunctions are better than those previously reported in literature. From this work the following conclusions can be derived. (1) The height of the internal rotation barrier is rather insensitive to the choice of the basis set. This explains the good agreement between computed and experimental barrier height found by Pitzer and Lipscomb. These authors obtained a total energy of −78.99115 a.u. for the staggered form and −78.98593 a.u. for the eclipsed form. Our best computation gives a total energy of −79.10824 a.u. for the staggered form and −79.10247 a.u. for the eclipsed form. The experimental barrier height is 0.0048±0.0005 a.u. (3.03±0.3 kcal). (2) The SCF LCAO MO functions are adequate in reproducing the barrier; therefore correlation effects are rather unimportant. As a consequence, these computations support indirectly the simple electrostatic model advanced, for example, by Karplus and Parr.</jats:p> |
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| author | Clementi, E., Davis, D. R. |
| author_facet | Clementi, E., Davis, D. R., Clementi, E., Davis, D. R. |
| author_sort | clementi, e. |
| container_issue | 7 |
| container_start_page | 2593 |
| container_title | The Journal of Chemical Physics |
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| description | <jats:p>A series of SCF LCAO MO computations for the ethane molecule are reported for both the staggered and eclipsed form. The obtained wavefunctions are better than those previously reported in literature. From this work the following conclusions can be derived. (1) The height of the internal rotation barrier is rather insensitive to the choice of the basis set. This explains the good agreement between computed and experimental barrier height found by Pitzer and Lipscomb. These authors obtained a total energy of −78.99115 a.u. for the staggered form and −78.98593 a.u. for the eclipsed form. Our best computation gives a total energy of −79.10824 a.u. for the staggered form and −79.10247 a.u. for the eclipsed form. The experimental barrier height is 0.0048±0.0005 a.u. (3.03±0.3 kcal). (2) The SCF LCAO MO functions are adequate in reproducing the barrier; therefore correlation effects are rather unimportant. As a consequence, these computations support indirectly the simple electrostatic model advanced, for example, by Karplus and Parr.</jats:p> |
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| spelling | Clementi, E. Davis, D. R. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.1727979 <jats:p>A series of SCF LCAO MO computations for the ethane molecule are reported for both the staggered and eclipsed form. The obtained wavefunctions are better than those previously reported in literature. From this work the following conclusions can be derived. (1) The height of the internal rotation barrier is rather insensitive to the choice of the basis set. This explains the good agreement between computed and experimental barrier height found by Pitzer and Lipscomb. These authors obtained a total energy of −78.99115 a.u. for the staggered form and −78.98593 a.u. for the eclipsed form. Our best computation gives a total energy of −79.10824 a.u. for the staggered form and −79.10247 a.u. for the eclipsed form. The experimental barrier height is 0.0048±0.0005 a.u. (3.03±0.3 kcal). (2) The SCF LCAO MO functions are adequate in reproducing the barrier; therefore correlation effects are rather unimportant. As a consequence, these computations support indirectly the simple electrostatic model advanced, for example, by Karplus and Parr.</jats:p> Barrier to Internal Rotation in Ethane The Journal of Chemical Physics |
| spellingShingle | Clementi, E., Davis, D. R., The Journal of Chemical Physics, Barrier to Internal Rotation in Ethane, Physical and Theoretical Chemistry, General Physics and Astronomy |
| title | Barrier to Internal Rotation in Ethane |
| title_full | Barrier to Internal Rotation in Ethane |
| title_fullStr | Barrier to Internal Rotation in Ethane |
| title_full_unstemmed | Barrier to Internal Rotation in Ethane |
| title_short | Barrier to Internal Rotation in Ethane |
| title_sort | barrier to internal rotation in ethane |
| title_unstemmed | Barrier to Internal Rotation in Ethane |
| topic | Physical and Theoretical Chemistry, General Physics and Astronomy |
| url | http://dx.doi.org/10.1063/1.1727979 |