Results 241 to 250 of about 5,947,585 (288)
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Electronegativity: Chemical Hardness II
Journal of Physical Chemistry A, 1997It has been suggested that the absolute hardness of density functional theory be identified with the chemical hardness of Pearson's principle of hard and soft acids and bases.
James L Reed
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Chemical and Physical “Hardness”
Materials Research Innovations, 1997A common theme links chemical, mechanical, and optical hardnesses. It is the gap in the bonding energy spectra of materials. This gap determines molecular stability, and therefore ”chemical hardness”. Chemists call it the LUMO-HOMO gap between anti-bonding and bonding molecular orbitals.
John J Gilman
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The Journal of Physical Chemistry, 1996 We have studied the variation of hardness, polarizability, and valency of molecules during the course of a chemical reaction. For isomerization reactions, the quantities are calculated through Kohn-Sham version of spin-polarized density functional theory
Tapan K Ghanty, Swapan K Ghosh
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Force constants and chemical hardnesses
Molecular Physics, 1997The two most important parameters of density functional theory, namely chemical hardness and chemical potential, have been calculated for more than 35 diatomic molecules at HF/6- 31G* level of theory. Correlations between force constant and binding energy with the chemical hardness have been derived and analysed for the above-mentioned 35 molecules ...
S. ARULMOZHIRAJA, P. KOLANDAIVEL
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Journal of Physical Chemistry A, 2013 Hardness and electrophilicity values for several molecules involved in different chemical reactions are calculated at various levels of theory and by using different basis sets.
Sudip Pan +2 more
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A New Equation for Calculation of Chemical Hardness of Groups and Molecules
Molecular Physics, 2015 Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important applications in chemistry. In this study, an equation for atomic hardness is proposed. Following the
Savaş Kaya, Cemal Kaya
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Molecular shape, capacitance, and chemical hardness
International Journal of Quantum Chemistry, 2000To elucidate the effects of overall molecular shape upon the electronic response properties of molecules and nanoclusters we recently have considered various jellium cluster models for the mean excitation energy. Here we apply similar models to characterize the relationship among gross molecular shape, the capacitance of an identically shaped ...
Sabin, J.R. +3 more
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Maximum Chemical and Physical Hardness
Journal of Chemical Education, 1999Density functional theory (DFT) is briefly reviewed, especially concepts such as the electronic chemical potential and the hardness of the electron density function. There is much evidence, and a mathematical proof, that this chemical hardness is a maximum for an equilibrium system.
Ralph G Pearson
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International Journal of Quantum Chemistry, 1997
In the present investigation, chemical hardness and electronic chemical potential for isomers of different molecules were studied by taking into account the principle of maximum hardness. Different isomers of the molecules, XC(O)OX (X=F, Cl), C2H3NO, C2H2, and HCNC, were considered for the above investigation.
S. Arulmozhiraja, P. Kolandaivel
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In the present investigation, chemical hardness and electronic chemical potential for isomers of different molecules were studied by taking into account the principle of maximum hardness. Different isomers of the molecules, XC(O)OX (X=F, Cl), C2H3NO, C2H2, and HCNC, were considered for the above investigation.
S. Arulmozhiraja, P. Kolandaivel
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Chemical Hardness and Density Functional Theory
Journal of Chemical Sciences, 2005 Ralph G Pearson
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