Eintrag weiter verarbeiten
Theoretical development of a virial relationship for spatially defined fragments of molecular systems
Gespeichert in:
| Zeitschriftentitel: | The Journal of Chemical Physics |
|---|---|
| Personen und Körperschaften: | , , |
| In: | The Journal of Chemical Physics, 58, 1973, 2, S. 557-566 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
AIP Publishing
|
| Schlagwörter: |
| author_facet |
Bader, R. F. W. Beddall, P. M. Peslak, J. Bader, R. F. W. Beddall, P. M. Peslak, J. |
|---|---|
| author |
Bader, R. F. W. Beddall, P. M. Peslak, J. |
| spellingShingle |
Bader, R. F. W. Beddall, P. M. Peslak, J. The Journal of Chemical Physics Theoretical development of a virial relationship for spatially defined fragments of molecular systems Physical and Theoretical Chemistry General Physics and Astronomy |
| author_sort |
bader, r. f. w. |
| spelling |
Bader, R. F. W. Beddall, P. M. Peslak, J. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.1679237 <jats:p>The original statement of the proposal that a molecular charge distribution can be spatially partitioned by a particular surface into fragments whose average kinetic and potential energies obey the virial relationship, involves an arbitrary choice of origin for the definition of the nuclear virial. A development of the fragment virial relationship is presented here which closely parallels Slater's derivation of the molecular virial theorem. This development provides an independent condition for the determination of the origin and demonstrates that it is determined by a property of the system. The surface which partitions the charge distribution ρ(x) of the total system into fragments (A) and (B) is defined by the gradient vector ∇ρ(x), passing through the point at which ρ(x) attains its minimum value between a pair of adjacent nuclei. The consequences of the restraints which the fragment virial relationship places on a molecular system are discussed with reference to the question of the transferability of the spatially defined fragments between different systems and with respect to the possibility of imposing the restraints directly in the calculation of the properties of a system.</jats:p> Theoretical development of a virial relationship for spatially defined fragments of molecular systems The Journal of Chemical Physics |
| doi_str_mv |
10.1063/1.1679237 |
| facet_avail |
Online |
| finc_class_facet |
Chemie und Pharmazie Physik |
| format |
ElectronicArticle |
| fullrecord |
blob:ai-49-aHR0cDovL2R4LmRvaS5vcmcvMTAuMTA2My8xLjE2NzkyMzc |
| id |
ai-49-aHR0cDovL2R4LmRvaS5vcmcvMTAuMTA2My8xLjE2NzkyMzc |
| institution |
DE-Gla1 DE-Zi4 DE-15 DE-Pl11 DE-Rs1 DE-105 DE-14 DE-Ch1 DE-L229 DE-D275 DE-Bn3 DE-Brt1 DE-D161 |
| imprint |
AIP Publishing, 1973 |
| imprint_str_mv |
AIP Publishing, 1973 |
| issn |
0021-9606 1089-7690 |
| issn_str_mv |
0021-9606 1089-7690 |
| language |
English |
| mega_collection |
AIP Publishing (CrossRef) |
| match_str |
bader1973theoreticaldevelopmentofavirialrelationshipforspatiallydefinedfragmentsofmolecularsystems |
| publishDateSort |
1973 |
| publisher |
AIP Publishing |
| recordtype |
ai |
| record_format |
ai |
| series |
The Journal of Chemical Physics |
| source_id |
49 |
| title |
Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_unstemmed |
Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_full |
Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_fullStr |
Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_full_unstemmed |
Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_short |
Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_sort |
theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| topic |
Physical and Theoretical Chemistry General Physics and Astronomy |
| url |
http://dx.doi.org/10.1063/1.1679237 |
| publishDate |
1973 |
| physical |
557-566 |
| description |
<jats:p>The original statement of the proposal that a molecular charge distribution can be spatially partitioned by a particular surface into fragments whose average kinetic and potential energies obey the virial relationship, involves an arbitrary choice of origin for the definition of the nuclear virial. A development of the fragment virial relationship is presented here which closely parallels Slater's derivation of the molecular virial theorem. This development provides an independent condition for the determination of the origin and demonstrates that it is determined by a property of the system. The surface which partitions the charge distribution ρ(x) of the total system into fragments (A) and (B) is defined by the gradient vector ∇ρ(x), passing through the point at which ρ(x) attains its minimum value between a pair of adjacent nuclei. The consequences of the restraints which the fragment virial relationship places on a molecular system are discussed with reference to the question of the transferability of the spatially defined fragments between different systems and with respect to the possibility of imposing the restraints directly in the calculation of the properties of a system.</jats:p> |
| container_issue |
2 |
| container_start_page |
557 |
| container_title |
The Journal of Chemical Physics |
| container_volume |
58 |
| format_de105 |
Article, E-Article |
| format_de14 |
Article, E-Article |
| format_de15 |
Article, E-Article |
| format_de520 |
Article, E-Article |
| format_de540 |
Article, E-Article |
| format_dech1 |
Article, E-Article |
| format_ded117 |
Article, E-Article |
| format_degla1 |
E-Article |
| format_del152 |
Buch |
| format_del189 |
Article, E-Article |
| format_dezi4 |
Article |
| format_dezwi2 |
Article, E-Article |
| format_finc |
Article, E-Article |
| format_nrw |
Article, E-Article |
| _version_ |
1792342171390574598 |
| geogr_code |
not assigned |
| last_indexed |
2024-03-01T16:29:40.51Z |
| geogr_code_person |
not assigned |
| openURL |
url_ver=Z39.88-2004&ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fvufind.svn.sourceforge.net%3Agenerator&rft.title=Theoretical+development+of+a+virial+relationship+for+spatially+defined+fragments+of+molecular+systems&rft.date=1973-01-15&genre=article&issn=1089-7690&volume=58&issue=2&spage=557&epage=566&pages=557-566&jtitle=The+Journal+of+Chemical+Physics&atitle=Theoretical+development+of+a+virial+relationship+for+spatially+defined+fragments+of+molecular+systems&aulast=Peslak&aufirst=J.&rft_id=info%3Adoi%2F10.1063%2F1.1679237&rft.language%5B0%5D=eng |
| SOLR | |
| _version_ | 1792342171390574598 |
| author | Bader, R. F. W., Beddall, P. M., Peslak, J. |
| author_facet | Bader, R. F. W., Beddall, P. M., Peslak, J., Bader, R. F. W., Beddall, P. M., Peslak, J. |
| author_sort | bader, r. f. w. |
| container_issue | 2 |
| container_start_page | 557 |
| container_title | The Journal of Chemical Physics |
| container_volume | 58 |
| description | <jats:p>The original statement of the proposal that a molecular charge distribution can be spatially partitioned by a particular surface into fragments whose average kinetic and potential energies obey the virial relationship, involves an arbitrary choice of origin for the definition of the nuclear virial. A development of the fragment virial relationship is presented here which closely parallels Slater's derivation of the molecular virial theorem. This development provides an independent condition for the determination of the origin and demonstrates that it is determined by a property of the system. The surface which partitions the charge distribution ρ(x) of the total system into fragments (A) and (B) is defined by the gradient vector ∇ρ(x), passing through the point at which ρ(x) attains its minimum value between a pair of adjacent nuclei. The consequences of the restraints which the fragment virial relationship places on a molecular system are discussed with reference to the question of the transferability of the spatially defined fragments between different systems and with respect to the possibility of imposing the restraints directly in the calculation of the properties of a system.</jats:p> |
| doi_str_mv | 10.1063/1.1679237 |
| facet_avail | Online |
| finc_class_facet | Chemie und Pharmazie, Physik |
| format | ElectronicArticle |
| format_de105 | Article, E-Article |
| format_de14 | Article, E-Article |
| format_de15 | Article, E-Article |
| format_de520 | Article, E-Article |
| format_de540 | Article, E-Article |
| format_dech1 | Article, E-Article |
| format_ded117 | Article, E-Article |
| format_degla1 | E-Article |
| format_del152 | Buch |
| format_del189 | Article, E-Article |
| format_dezi4 | Article |
| format_dezwi2 | Article, E-Article |
| format_finc | Article, E-Article |
| format_nrw | Article, E-Article |
| geogr_code | not assigned |
| geogr_code_person | not assigned |
| id | ai-49-aHR0cDovL2R4LmRvaS5vcmcvMTAuMTA2My8xLjE2NzkyMzc |
| imprint | AIP Publishing, 1973 |
| imprint_str_mv | AIP Publishing, 1973 |
| institution | DE-Gla1, DE-Zi4, DE-15, DE-Pl11, DE-Rs1, DE-105, DE-14, DE-Ch1, DE-L229, DE-D275, DE-Bn3, DE-Brt1, DE-D161 |
| issn | 0021-9606, 1089-7690 |
| issn_str_mv | 0021-9606, 1089-7690 |
| language | English |
| last_indexed | 2024-03-01T16:29:40.51Z |
| match_str | bader1973theoreticaldevelopmentofavirialrelationshipforspatiallydefinedfragmentsofmolecularsystems |
| mega_collection | AIP Publishing (CrossRef) |
| physical | 557-566 |
| publishDate | 1973 |
| publishDateSort | 1973 |
| publisher | AIP Publishing |
| record_format | ai |
| recordtype | ai |
| series | The Journal of Chemical Physics |
| source_id | 49 |
| spelling | Bader, R. F. W. Beddall, P. M. Peslak, J. 0021-9606 1089-7690 AIP Publishing Physical and Theoretical Chemistry General Physics and Astronomy http://dx.doi.org/10.1063/1.1679237 <jats:p>The original statement of the proposal that a molecular charge distribution can be spatially partitioned by a particular surface into fragments whose average kinetic and potential energies obey the virial relationship, involves an arbitrary choice of origin for the definition of the nuclear virial. A development of the fragment virial relationship is presented here which closely parallels Slater's derivation of the molecular virial theorem. This development provides an independent condition for the determination of the origin and demonstrates that it is determined by a property of the system. The surface which partitions the charge distribution ρ(x) of the total system into fragments (A) and (B) is defined by the gradient vector ∇ρ(x), passing through the point at which ρ(x) attains its minimum value between a pair of adjacent nuclei. The consequences of the restraints which the fragment virial relationship places on a molecular system are discussed with reference to the question of the transferability of the spatially defined fragments between different systems and with respect to the possibility of imposing the restraints directly in the calculation of the properties of a system.</jats:p> Theoretical development of a virial relationship for spatially defined fragments of molecular systems The Journal of Chemical Physics |
| spellingShingle | Bader, R. F. W., Beddall, P. M., Peslak, J., The Journal of Chemical Physics, Theoretical development of a virial relationship for spatially defined fragments of molecular systems, Physical and Theoretical Chemistry, General Physics and Astronomy |
| title | Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_full | Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_fullStr | Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_full_unstemmed | Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_short | Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_sort | theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| title_unstemmed | Theoretical development of a virial relationship for spatially defined fragments of molecular systems |
| topic | Physical and Theoretical Chemistry, General Physics and Astronomy |
| url | http://dx.doi.org/10.1063/1.1679237 |