Density and binding forces in diatomics
Fernández Rico, J. ; López, R. ; Ema, I. ; Ramírez, G.
College Park, Md. : American Institute of Physics (AIP)
Published 2002
College Park, Md. : American Institute of Physics (AIP)
Published 2002
| ISSN: |
1089-7690
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|---|---|
| Source: |
AIP Digital Archive
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| Topics: |
Physics
Chemistry and Pharmacology
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| Notes: |
In a recently reported method, the molecular density is partitioned in minimally deformed atomic contributions, which are expanded in spherical harmonics times radial factors. Here we use this representation to express the electrostatic potential of the molecule, the force on its nuclei, and the conformational variations of energy in terms of some simple integrals of the atomic radial factors. As a first application, we analyze the relationship between the density and the binding forces (and the bonding energy) in the diatomic molecules of the first row atoms. Two types of forces act on each nucleus: the self-pulling exerted by its own cloud and the external force due to the remaining atoms. The self-pulling comes only from the dipole type term of the atomic density. The external force comes from the other clouds and nuclei and is dominated by the effective charges which depend on the outermost region of the charge term. Analyzing the progressive deformations of the atoms when they approach each other, the forces associated with these deformations and their contributions to the energy, one has a detailed description of the chemical bond which is complementary, and in many aspects more appealing, than the conventional ones. © 2002 American Institute of Physics.
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| Type of Medium: |
Electronic Resource
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| URL: |
| _version_ | 1798289759822413824 |
|---|---|
| autor | Fernández Rico, J. López, R. Ema, I. Ramírez, G. |
| autorsonst | Fernández Rico, J. López, R. Ema, I. Ramírez, G. |
| book_url | http://dx.doi.org/10.1063/1.1420403 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLZ218973772 |
| issn | 1089-7690 |
| journal_name | The Journal of Chemical Physics |
| materialart | 1 |
| notes | In a recently reported method, the molecular density is partitioned in minimally deformed atomic contributions, which are expanded in spherical harmonics times radial factors. Here we use this representation to express the electrostatic potential of the molecule, the force on its nuclei, and the conformational variations of energy in terms of some simple integrals of the atomic radial factors. As a first application, we analyze the relationship between the density and the binding forces (and the bonding energy) in the diatomic molecules of the first row atoms. Two types of forces act on each nucleus: the self-pulling exerted by its own cloud and the external force due to the remaining atoms. The self-pulling comes only from the dipole type term of the atomic density. The external force comes from the other clouds and nuclei and is dominated by the effective charges which depend on the outermost region of the charge term. Analyzing the progressive deformations of the atoms when they approach each other, the forces associated with these deformations and their contributions to the energy, one has a detailed description of the chemical bond which is complementary, and in many aspects more appealing, than the conventional ones. © 2002 American Institute of Physics. |
| package_name | American Institute of Physics (AIP) |
| publikationsjahr_anzeige | 2002 |
| publikationsjahr_facette | 2002 |
| publikationsjahr_intervall | 7999:2000-2004 |
| publikationsjahr_sort | 2002 |
| publikationsort | College Park, Md. |
| publisher | American Institute of Physics (AIP) |
| reference | 116 (2002), S. 1788-1799 |
| search_space | articles |
| shingle_author_1 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. |
| shingle_author_2 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. |
| shingle_author_3 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. |
| shingle_author_4 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. |
| shingle_catch_all_1 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. Density and binding forces in diatomics In a recently reported method, the molecular density is partitioned in minimally deformed atomic contributions, which are expanded in spherical harmonics times radial factors. Here we use this representation to express the electrostatic potential of the molecule, the force on its nuclei, and the conformational variations of energy in terms of some simple integrals of the atomic radial factors. As a first application, we analyze the relationship between the density and the binding forces (and the bonding energy) in the diatomic molecules of the first row atoms. Two types of forces act on each nucleus: the self-pulling exerted by its own cloud and the external force due to the remaining atoms. The self-pulling comes only from the dipole type term of the atomic density. The external force comes from the other clouds and nuclei and is dominated by the effective charges which depend on the outermost region of the charge term. Analyzing the progressive deformations of the atoms when they approach each other, the forces associated with these deformations and their contributions to the energy, one has a detailed description of the chemical bond which is complementary, and in many aspects more appealing, than the conventional ones. © 2002 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_2 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. Density and binding forces in diatomics In a recently reported method, the molecular density is partitioned in minimally deformed atomic contributions, which are expanded in spherical harmonics times radial factors. Here we use this representation to express the electrostatic potential of the molecule, the force on its nuclei, and the conformational variations of energy in terms of some simple integrals of the atomic radial factors. As a first application, we analyze the relationship between the density and the binding forces (and the bonding energy) in the diatomic molecules of the first row atoms. Two types of forces act on each nucleus: the self-pulling exerted by its own cloud and the external force due to the remaining atoms. The self-pulling comes only from the dipole type term of the atomic density. The external force comes from the other clouds and nuclei and is dominated by the effective charges which depend on the outermost region of the charge term. Analyzing the progressive deformations of the atoms when they approach each other, the forces associated with these deformations and their contributions to the energy, one has a detailed description of the chemical bond which is complementary, and in many aspects more appealing, than the conventional ones. © 2002 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_3 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. Density and binding forces in diatomics In a recently reported method, the molecular density is partitioned in minimally deformed atomic contributions, which are expanded in spherical harmonics times radial factors. Here we use this representation to express the electrostatic potential of the molecule, the force on its nuclei, and the conformational variations of energy in terms of some simple integrals of the atomic radial factors. As a first application, we analyze the relationship between the density and the binding forces (and the bonding energy) in the diatomic molecules of the first row atoms. Two types of forces act on each nucleus: the self-pulling exerted by its own cloud and the external force due to the remaining atoms. The self-pulling comes only from the dipole type term of the atomic density. The external force comes from the other clouds and nuclei and is dominated by the effective charges which depend on the outermost region of the charge term. Analyzing the progressive deformations of the atoms when they approach each other, the forces associated with these deformations and their contributions to the energy, one has a detailed description of the chemical bond which is complementary, and in many aspects more appealing, than the conventional ones. © 2002 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_catch_all_4 | Fernández Rico, J. López, R. Ema, I. Ramírez, G. Density and binding forces in diatomics In a recently reported method, the molecular density is partitioned in minimally deformed atomic contributions, which are expanded in spherical harmonics times radial factors. Here we use this representation to express the electrostatic potential of the molecule, the force on its nuclei, and the conformational variations of energy in terms of some simple integrals of the atomic radial factors. As a first application, we analyze the relationship between the density and the binding forces (and the bonding energy) in the diatomic molecules of the first row atoms. Two types of forces act on each nucleus: the self-pulling exerted by its own cloud and the external force due to the remaining atoms. The self-pulling comes only from the dipole type term of the atomic density. The external force comes from the other clouds and nuclei and is dominated by the effective charges which depend on the outermost region of the charge term. Analyzing the progressive deformations of the atoms when they approach each other, the forces associated with these deformations and their contributions to the energy, one has a detailed description of the chemical bond which is complementary, and in many aspects more appealing, than the conventional ones. © 2002 American Institute of Physics. 1089-7690 10897690 American Institute of Physics (AIP) |
| shingle_title_1 | Density and binding forces in diatomics |
| shingle_title_2 | Density and binding forces in diatomics |
| shingle_title_3 | Density and binding forces in diatomics |
| shingle_title_4 | Density and binding forces in diatomics |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | AIP Digital Archive |
| timestamp | 2024-05-06T08:05:57.047Z |
| titel | Density and binding forces in diatomics |
| titel_suche | Density and binding forces in diatomics |
| topic | U V |
| uid | nat_lic_papers_NLZ218973772 |