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Titulos:
Physical Review Letters.
Lugar de Edición:
New York, USA : The American Physical Society, [ 1958-
Editor:
Fecha de Edición:
Notas #:
Se mencionan solamente el 1er. artículo de esta publicación + abstract.-; Simple and Surprisingly Accurate Approach to the Chemical Bond Obtained from Dimensional Scaling Anatoly A. Svidzinsky,1,2 Marlan O. Scully,1,2,3 and Dudley R. Herschbach4 1Departments of Chemistry, and Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA 2Departments of Physics, Chemical and Electrical Engineering, Texas A&M University, Texas 77843-4242, USA 3Max-Planck-Institut für Quantenoptik, D-85748 Garching, Germany 4Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.- We present a new dimensional scaling transformation of the Schrödinger equation for the two electron bond. This yields, for the first time, a good description of the bond via D scaling. There also emerges, in the large-D limit, an intuitively appealing semiclassical picture, akin to a molecular model proposed by Bohr in 1913. In this limit, the electrons are confined to specific orbits in the scaled space, yet the uncertainty principle is maintained. A first-order perturbation correction, proportional to 1/D, substantially improves the agreement with the exact ground state potential energy curve. The present treatment is very simple mathematically, yet provides a strikingly accurate description of the potential curves for the lowest singlet, triplet, and excited states of H2. We find the modified D-scaling method also gives good results for other molecules. It can be combined advantageously with Hartree-Fock and other conventional methods.
Palabras clave:
Physical
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Leader:
nas#
Campo 008:
070814c20059999nyuuu#p#######0####|und#d
Campo 245:
10^aPhysical Review Letters.
Campo 246:
Campo 260:
##^aNew York, USA : The American Physical Society, [ 1958-
Campo 300:
##^b28,5 cm. graf. (algunas col.)-caratula.
Campo 300:
##^c28,5 cm.
Campo 500:
##^aSe mencionan solamente el 1er. artículo de esta publicación + abstract.-
Campo 500:
##^aSimple and Surprisingly Accurate Approach to the Chemical Bond Obtained from Dimensional Scaling Anatoly A. Svidzinsky,1,2 Marlan O. Scully,1,2,3 and Dudley R. Herschbach4 1Departments of Chemistry, and Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544, USA 2Departments of Physics, Chemical and Electrical Engineering, Texas A&M University, Texas 77843-4242, USA 3Max-Planck-Institut für Quantenoptik, D-85748 Garching, Germany 4Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, USA.- We present a new dimensional scaling transformation of the Schrödinger equation for the two electron bond. This yields, for the first time, a good description of the bond via D scaling. There also emerges, in the large-D limit, an intuitively appealing semiclassical picture, akin to a molecular model proposed by Bohr in 1913. In this limit, the electrons are confined to specific orbits in the scaled space, yet the uncertainty principle is maintained. A first-order perturbation correction, proportional to 1/D, substantially improves the agreement with the exact ground state potential energy curve. The present treatment is very simple mathematically, yet provides a strikingly accurate description of the potential curves for the lowest singlet, triplet, and excited states of H2. We find the modified D-scaling method also gives good results for other molecules. It can be combined advantageously with Hartree-Fock and other conventional methods.
Campo 650:
#7^aPhysical^xPhysical-Astrophysics -.Atomic,Molecular, and Optical Physics -.Biological Physics -.Chemical Physics -.Condesed Matter Physics -.Fluidos Dynamics -.Laser Science -.Materials Physics -.Nuclear Physics-Particles and Fields -.Physics of Beams -.Plasma Physics -.Polymer Physics -.Foundations of Quantum Mechanics -.Quantum Informations.
Campo 710:
2#^aThe American Physical Society.
Campo 856:
40^uhttp://prl.aps.org
Proveniencia:
##^aUniversidad Nacional de San Luis - Sistema de Bibliotecas
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Institucion:
Universidad Nacional de San Luis
Dependencia:
Sistema de Bibliotecas - Colección MARC21

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