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
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
Chemistry and Pharmacology
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.
Type of Medium:
Electronic Resource
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