منابع مشابه
Accurate Ab Initio Calculation of Molecular Constants
Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many-electron atomic determinants. Full configurati...
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“Malaria” is a life-threatening blood disease in tropical regions that spreads by the bite of the Anopheles mosquito. Antimalarial medications are designed to cure or prevent this infection, and prosperous achievements in this area mostly depend on the knowing the drug-receptor interactions and active sites of medicine. This improvement can be achieved through understanding the electronic struc...
متن کاملSilicon and Germanium Nanostructures for Photovoltaic Applications: Ab-Initio Results
Actually, most of the electric energy is being produced by fossil fuels and great is the search for viable alternatives. The most appealing and promising technology is photovoltaics. It will become truly mainstream when its cost will be comparable to other energy sources. One way is to significantly enhance device efficiencies, for example by increasing the number of band gaps in multijunction ...
متن کاملThe ab initio Calculation of Nuclear Quadrupole Coupling Constants
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
متن کاملReciprocity theorems and pseudoelectric fields for ab initio force calculations
We present a method for constructing a pseudoelectric field at each point in space, which gives the force on a classical ion due to its local or nonlocal pseudopotential interaction with a quantum electronic system. Our derivation extends a classical reciprocity theorem used by Hellmann and Feynman for purely Coulombic interactions to a family of generalized electron-ion potentials, which are u...
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ژورنال
عنوان ژورنال: Le Journal de Physique Colloques
سال: 1981
ISSN: 0449-1947
DOI: 10.1051/jphyscol:19816189