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Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties
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| Zeitschriftentitel: | The Journal of Chemical Physics |
|---|---|
| Personen und Körperschaften: | , |
| In: | The Journal of Chemical Physics, 56, 1972, 7, S. 3320-3329 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
AIP Publishing
|
| Schlagwörter: |
| author_facet |
Bader, R. F. W. Beddall, P. M. Bader, R. F. W. Beddall, P. M. |
|---|---|
| author |
Bader, R. F. W. Beddall, P. M. |
| spellingShingle |
Bader, R. F. W. Beddall, P. M. The Journal of Chemical Physics Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties Physical and Theoretical Chemistry General Physics and Astronomy |
| author_sort |
bader, r. f. w. |
| spelling |
Bader, R. F. W. Beddall, P. M. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.1677699 <jats:p>Arguments and numerical examples are presented which suggest that the distribution of electronic charge in a molecular system can be related to the total virial of all the forces exerted on each element of the charge density. Further numerical evidence is given indicating that it is possible to partition a molecular system in such a way that the same virial relationship between the average kinetic and potential energies observed for a total molecular system is found to hold for the individual fragments. This partitioning scheme is based on an observable property of the charge distribution. The proposals presented here provide a basis for the understanding and prediction of molecular charge distributions and their properties.</jats:p> Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties The Journal of Chemical Physics |
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AIP Publishing, 1972 |
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1972 |
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The Journal of Chemical Physics |
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49 |
| title |
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_unstemmed |
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_full |
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_fullStr |
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_full_unstemmed |
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_short |
Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_sort |
virial field relationship for molecular charge distributions and the spatial partitioning of molecular properties |
| topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
| url |
http://dx.doi.org/10.1063/1.1677699 |
| publishDate |
1972 |
| physical |
3320-3329 |
| description |
<jats:p>Arguments and numerical examples are presented which suggest that the distribution of electronic charge in a molecular system can be related to the total virial of all the forces exerted on each element of the charge density. Further numerical evidence is given indicating that it is possible to partition a molecular system in such a way that the same virial relationship between the average kinetic and potential energies observed for a total molecular system is found to hold for the individual fragments. This partitioning scheme is based on an observable property of the charge distribution. The proposals presented here provide a basis for the understanding and prediction of molecular charge distributions and their properties.</jats:p> |
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| author | Bader, R. F. W., Beddall, P. M. |
| author_facet | Bader, R. F. W., Beddall, P. M., Bader, R. F. W., Beddall, P. M. |
| author_sort | bader, r. f. w. |
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| container_start_page | 3320 |
| container_title | The Journal of Chemical Physics |
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| description | <jats:p>Arguments and numerical examples are presented which suggest that the distribution of electronic charge in a molecular system can be related to the total virial of all the forces exerted on each element of the charge density. Further numerical evidence is given indicating that it is possible to partition a molecular system in such a way that the same virial relationship between the average kinetic and potential energies observed for a total molecular system is found to hold for the individual fragments. This partitioning scheme is based on an observable property of the charge distribution. The proposals presented here provide a basis for the understanding and prediction of molecular charge distributions and their properties.</jats:p> |
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| imprint | AIP Publishing, 1972 |
| imprint_str_mv | AIP Publishing, 1972 |
| institution | DE-D275, DE-Bn3, DE-Brt1, DE-D161, DE-Zi4, DE-Gla1, DE-15, DE-Pl11, DE-Rs1, DE-14, DE-105, DE-Ch1, DE-L229 |
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| physical | 3320-3329 |
| publishDate | 1972 |
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| publisher | AIP Publishing |
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| series | The Journal of Chemical Physics |
| source_id | 49 |
| spelling | Bader, R. F. W. Beddall, P. M. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.1677699 <jats:p>Arguments and numerical examples are presented which suggest that the distribution of electronic charge in a molecular system can be related to the total virial of all the forces exerted on each element of the charge density. Further numerical evidence is given indicating that it is possible to partition a molecular system in such a way that the same virial relationship between the average kinetic and potential energies observed for a total molecular system is found to hold for the individual fragments. This partitioning scheme is based on an observable property of the charge distribution. The proposals presented here provide a basis for the understanding and prediction of molecular charge distributions and their properties.</jats:p> Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties The Journal of Chemical Physics |
| spellingShingle | Bader, R. F. W., Beddall, P. M., The Journal of Chemical Physics, Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties, Physical and Theoretical Chemistry, General Physics and Astronomy |
| title | Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_full | Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_fullStr | Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_full_unstemmed | Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_short | Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| title_sort | virial field relationship for molecular charge distributions and the spatial partitioning of molecular properties |
| title_unstemmed | Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties |
| topic | Physical and Theoretical Chemistry, General Physics and Astronomy |
| url | http://dx.doi.org/10.1063/1.1677699 |