Atoms and Energies
نویسندگان
چکیده
منابع مشابه
Energies of Organic Molecules and Atoms in Density Functional Theory
In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...
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We present nearly local definitions of correlation energy density, and its potential and kinetic components, and evaluate them for several two-electron systems. This information should provide valuable guidance in constructing better correlation functionals than those in common use. In addition, we demonstrate that the quantum chemistry and the density-functional definitions of the correlation ...
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The paper introduces a theoretical model aimed to calculate the ionization energies of many electron atoms and their ions. The validity of the model, which implements the statistical formulation of the quantum uncertainty to infer a simple formula of ionization energy, has been already proven in a previous paper comparing systematically experimental and calculated values for elements with atomi...
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The bond energy of molecular fragments to metal surfaces is of great fundamental importance, especially for understanding catalytic reactivity. Thus, the energies of adsorbed intermediates are routinely calculated to understand and even predict the activity of catalytic materials. By correlating our recent calorimetry measurements of the adiabatic bond dissociation enthalpies of three oxygen-bo...
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The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...
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ژورنال
عنوان ژورنال: Science
سال: 1901
ISSN: 0036-8075,1095-9203
DOI: 10.1126/science.14.347.295