Results 251 to 260 of about 88,027 (290)

A Density Functional Approach to Hardness, Polarizability, and Valency of Molecules in Chemical Reactions

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
exaly   +2 more sources

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

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, Miquel Sola, Pratim Kumar Chattaraj   +2 more
exaly   +2 more sources

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Force constants and chemical hardnesses

Molecular Physics, 1997
The 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
openaire   +2 more sources

Molecular shape, capacitance, and chemical hardness

International Journal of Quantum Chemistry, 2000
To 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., Trickey, S.B., Apell, S.B., Oddershede, J.   +3 more
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Substituent effects on chemical hardness

International Journal of Quantum Chemistry, 1994
AbstractIt is shown that for a number of molecules there exists a Hammett‐like equation for the chemical hardness or the HOMO‐LUMO energy gap. Substituent effects can be factored out of the molecular hardness. Preliminary results show that a hardness substituent constant, similar to the Hammett σ‐constant, can be defined and determined for each ...
John Kneisler, Zhongxiang Zhou
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Studies of chemical hardness and chemical potential on isomers and hardness profiles of hydrogen-bonded systems

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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Chemical hardness and the electronic chemical potential

Inorganica Chimica Acta, 1992
The properties of the electronic chemical potential, μ and the chemical hardness, η, are summarized. Rules-of-thumb are given for predicting the changes in μ and η when small subsystems are combined to form larger systems. In general, the hardness increases when the energy decreases.
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The electronic chemical potential and chemical hardness

Journal of Molecular Structure: THEOCHEM, 1992
Abstract Two quantities, derived from density functional theory, that help define any chemical system are the electronic chemical potential and the chemical hardness. Some of the properties and applications of these fundamental quantities are described.
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Orbital Interactions and Chemical Hardness

The Journal of Physical Chemistry, 1994
Electron delocalization between molecules in chemical reactions is represented compactly in terms of the pairs of localized interacting orbitals. These interacting orbitals are illustrated to be reproduced approximately by projecting on to the occupied and unoccupied MO subspaces of an isolated reactant molecule a reference orbital function that has ...
Hiroshi Fujimoto, Shinichi Satoh
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On Hardness and Electronegativity Equalization in Chemical Reactivity Theory

Journal of Statistical Physics, 2006
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Cohen, Morrel H., Wasserman, Adam
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