TITLE

Second-order density-functional description of molecules and chemical changes

AUTHOR(S)
Shubin Liu; Parr, Robert G.
PUB. DATE
April 1997
SOURCE
Journal of Chemical Physics;4/1/1997, Vol. 106 Issue 13, p5578
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Reports on the expansion of the total energy of an atomic and molecular system in terms of its electronegativity, hardness, softness, Fukui function and response function. Expansions within the four basic ensembles in density functional theory; Maximum external and chemical potential and global hardness that should reach maximum as with the total energy approaching a minimum.
ACCESSION #
4303119

 

Related Articles

  • Spin–resolved analysis of electronegativity equalization and electron flow in molecules. Cioslowski, Jerzy; Martinov, Martin // Journal of Chemical Physics;5/15/1995, Vol. 102 Issue 19, p7499 

    Individual spin contributions to electron flow in molecules are analyzed with concepts of density functional theory. The intra- and interspin components of the bond hardness tensor are rigorously defined and expressed in terms of the second-order response properties. Stability conditions with...

  • Atomic Fukui function indices and local softness ab initio. Balawender, Robert; Komorowski, Ludwik // Journal of Chemical Physics;10/1/1998, Vol. 109 Issue 13, p5203 

    Proposes a nonfinite difference approximation for the atomic Fukui function indices. Context of density functional theory; Derivatives in the LCAO MO approximation; Demonstration of electronegativity equalization as a natural property of LCAO MO approximation.

  • Heptacoordinate Structures of Organotin Halides with Three Phosphine Donors: Halogen‐Substituent Effect on Geometry. Kameo, Hajime; Kawamoto, Tatsuya; Sakaki, Shigeyoshi; Bourissou, Didier; Nakazawa, Hiroshi // European Journal of Inorganic Chemistry;7/14/2019, Vol. 2019 Issue 26, p3045 

    Structural studies were performed on heptacoordinate compounds of triorganotin halides {(o‐Ph2P)C6H4}3SnX [X = F (1), Cl (3), Br (4), I (5)] with three phosphine donors. The fluorostannane (1) has an unusual heptacoordinate geometry, in which the three phosphine donors interact with the Sn...

  • Structure and stability of the heteroannulated [8--10]circulenes: A quantum-chemical study. Gribanova, Tatyana N.; Zefirov, Nikolay S.; Minkin, Vladimir I. // Pure & Applied Chemistry;Apr2010, Vol. 82 Issue 4, p1011 

    The structure and stability of a new family of heterocyclic [n]circulenes CnNnYn (n = 8-10; Y = N, P, As, BF2, AlF2, GaF2) have been computationally studied using density functional theory (DFT) B3LYP/6-311G* calculations. The geometry of the compounds is determined by the balance of steric...

  • On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness. Islam, Nazmul; Ghosh, Dulal C. // International Journal of Molecular Sciences;Feb2012, Vol. 13 Issue 2, p2160 

    Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logistically with the involvement in the physical process of electrostatics of soaked charge in electronic shells and the screened nuclear charge of atoms. Motivated by the existing view of conceptual...

  • Computational characterization of sodium selenite using density functional theory. Barraza-Jiménez, Diana; Flores-Hidalgo, Manuel Alberto; Galvan, Donald H.; Sánchez, Esteban; Glossman-Mitnik, Daniel // Journal of Molecular Modeling;Apr2011, Vol. 17 Issue 4, p701 

    In this theoretical study we used density functional theory to calculate the molecular and crystalline structures of sodium selenite. Our structural results were compared with experimental data. From the molecular structure we determined the ionization potential, electronic affinity, and global...

  • On the electronegativity nonlocality paradox. Ayers, Paul W. // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Sep2007, Vol. 118 Issue 2, p371 

    The electronegativity equalization principle states that, in its ground state, the electronegativity of every component in a system is the same. A paradox then arises: molecular fragments that are very far apart must still have the same electronegativity, which seems to contradict the common...

  • Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. Schoeller, Wolfgang W. // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Oct2010, Vol. 127 Issue 3, p223 

    density functional investigation into differently substituted silylenes with respect to the first step in the addition to white phosphorus is presented. The investigations include dispersion corrections in the density functional treatment. They become sizable for the transition state geometries...

  • Ab initio-derived correlations for defect-dopant interactions in electronic materials. Haran, Mohit; Clancy, Paulette // Applied Physics Letters;10/26/2009, Vol. 95 Issue 17, p172104 

    This letter describes a parameter-free, simulation-free route to predict dopant-defect energetics under given hydrostatic strained silicon lattices using readily available physical constants such as electronegativity and size, and dimensionless correlations derived from density functional theory...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics