Results 261 to 270 of about 88,027 (290)

Chemical potentials of hard polyatomic solutes in hard sphere fluids

The Journal of Chemical Physics, 1997
Monte Carlo measurements of the chemical potential of hard polyatomics of different conformations dissolved in hard sphere fluids are reported. These are compared with analytical expressions derived from the hard fluid model, performed as a function of solute size and solvent density.
Argyroula Stamatopoulou, Dor Ben-Amotz
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Electronegativity and hardness in the chemical approximation

Chemical Physics, 1987
Abstract The chemical electronegativity of an atom (Mulliken definition) has been identified with the average value of χ, the electronegativity function given by the rigorous density functional theory. An appropriate definition of hardness is developed, and a scale of hardness for bonded atoms is proposed.
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Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

The Journal of Chemical Physics, 1997
New relations among reactivity descriptors are provided within the recently introduced modified isomorphic ensemble of density functional theory. In addition, expressions for the softness and hardness kernel are derived in the canonical, grand canonical, isomorphic, and grand isomorphic ensemble. There results a new definition for the local hardness, η(
De Proft, Frank, Liu, S., Parr, R.g.
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On electronegativity and chemical hardness relationships with aromaticity

Journal of Mathematical Chemistry, 2009
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Tarko, Laszlo, Putz, Mihai V.
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Empirical evaluation of chemical hardness

Chemical Physics Letters, 1987
Abstract Two possible measures of hardness are proposed. An average chemical hardness is calculated separately for acidic and basic reactions of atoms. Differential hardnesses are derived from atomic radii.
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Hard Science = Hard Evidence: Forensic Chemistry and Chemical Detectives

2009
Someone killed the mayor of Chatsberg using a makeshift pipe bomb in Kid Glove Killer (1942). It was connected with a wire to the electrical system of the mayor’s automobile and exploded when he turned the ignition key. The two members of the Chatsberg police forensic team, supervisor Gordon McKay (Van Heflin) and his assistant Jane “Mitchell” Mitchell
Mark A. Griep, Marjorie L. Mikasen
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Electronegativity and chemical hardness of organoelement groups

Applied Organometallic Chemistry, 2001
The experimental approaches to estimation of comparative electronegativity and chemical hardness of organometallic groups have been proposed. Qualitative data on the electronegativity of L n M groups were obtained from F NMR study of model systems 4-FC 6 H 4 QML n (Q = C≡C, N(R), O, C(O)O, S), (4-FC 6 H 4 ) 3 SnML n and (4-FC 6 H 4 ) 3 SnQML n (Q =
Alexander S. Peregudov, Dmitrii N. Kravtsov   +1 more
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Chemical hardness — A historical introduction

2006
A brief account is given of the origin and early development of the idea of hardness, introduced to chemistry as hard and soft Lewis acids and bases. There is also a discussion of the merging of this early view of hardness with the modern definition, based on density functional theory.
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Perturbed reactivity descriptors: the chemical hardness

Theoretical Chemistry Accounts, 2017
A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited.
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Hybridization effect on chemical potential and hardness — a quantum chemical study

Chemical Physics Letters, 1996
Abstract The hybridization effect on two important quantities, chemical hardness abd chemical potential, has been studied by HF-SCF theory using a 6-31G basis set. The maximum hardness principle has been tested for CC and CH symmetric stretching with positive and negative mean amplitudes of vibration.
P. Kolandaivel, S. Arulmozhiraja, R. Bhuvaneswari   +2 more
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