Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Toward a semiempirical density functional theory of chemical binding (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 379-391 
    Details
    ISSN: 1432-2234
    Keywords: Electronic structure ; Bond electronegativity ; Bond hardness
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The new ideas ofbond electronegativity andbond hardness are introduced, and a semiempirical density functional approach to the theory of molecular electronic structure and chemical binding is outlined. There result effective electronegativity equalization procedures that permit calculation of binding energies as well as partial charges. By a modelling of the bond electronegativity and bond hardness, a density functional interpretation of earlier bond charge models is established. Some numerical results are given for diatomic molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01192230
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Announcement (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. I 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560521
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Exchange - correlation potential and excited-state density functional theory (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 535-543 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation energies are estimated using various prescriptions. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    Information entropy as a measure of the quality of an approximate electronic wave function (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 323-327 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Ghosh-Berkowitz-Parr macroscopic thermodynamic description of an electronic ground state is reviewed. The information entropy defined in this theory is calculated for several atoms using Hartree-Fock and double-zeta wave functions. It is shown that the information entropy is a measure of wave function quality provided that a particularly preferred definition of the local kinetic energy density is implied. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Companions in the search (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 739-770 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490515
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Announcement (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. I 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560429
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Announcement (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. XI 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560624
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Thomas-Fermi-Dirac models of atoms constrained by nuclear cusp and long-range conditions (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 1759-1769 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The traditional Thomas-Fermi-Dirac model of the electronic structure for a neutral atom is deficient in that it predicts an infinite electron density at the nucleus and a sharp cutoff of the electron density at a finite radius. This study was carried out to remedy these faults in the model. Extending an idea used earlier in Thomas-Fermi (TF) theory [Proc. Natl. Acad. Sci. U.S.A. 83, 3577 (1985)], the Thomas-Fermi-Dirac (TFD) energy functional is minimized under constraints ∫ρ(r) dr = N, ∫e-2kr▽2ρ(r)dr 〈 ∞ and ∫(1 - e-k′r)ρ4/3(r)dr 〈 ∞, with k and k′ determined by the nuclear cusp condition and the correct asymptotic behavior. Optimum coordinate scaling also is considered. It is found that the TFD model is substantially improved by constraining the minimization search domain of the energy functional in this way. Energies are given for five noble gas atoms, and Compton profiles for these atoms are calculated. The behavior of electrons in momentum space is improved in both this modified TFD model and in the corresponding modified TF model.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420613
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Approximate density matrices and Husimi functions using the maximum entropy formulation with constraints (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 823-837 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The entropy of an electronic system is defined in terms of the Husimi function, a nonnegative distribution function in phase space. The Husimi function is calculated by maximizing the entropy subject to the constraints that the Husimi function give a Gaussian convolution of the desity when integrating over the momentum coordinates and that its second moment with respect to momentum give a sum of Gaussian convolutions of the density and the kinetic energy density. The result is compared with the Wigner function. Equations are given for calculating the density matrix from the Husimi function. The resulting equation for the exchange energy requires a difficult numerical integration. An alternate method is used to obtain the density matrix from an approximate partially collapsed Husimi matrix that gives the maximum entropy Husimi function as its diagonal. The results are exact for the harmonic oscillator ground state. Exchange energies calculated for H and the He isoelectronic series through C+4 show slight improvements over those calculated using a maximum entropy Wigner function.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390607
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    On the redistribution of electrons for chemical reaction systemsAided by research grants from the National Science Foundation and the National Institutes of Health to the University of North Carolina (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 527-555 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A regional density-functional theory is formulated and applied to the study of ground-state electron redistributions during the course of a chemical reaction. If for a given increment of the reaction process, accumulation of electrons occurs in a certain region of space, then it is called the dynamic acceptor region, denoted by P. The complement is called the dynamic donor region, denoted by Q. The regional energy itself is determined as a unique functional of the electron density of the total system. The regional transfer potentials are defined in such a way that they add to give the total chemical potential, and their values along the reaction coordinate are found to be different between P and Q. The difference between the regional transfer potentials is shown to provide the driving force for electron transfer from Q to P. A characteristic coordinate for following electron transfer and an associated excitation potential are introduced. The excitation potential is a measure of regional virtual excitation due to regional interactions. The regional transfer potential gives the local character of electron transferability, while the excitation potential gives the global character. The theory encompasses the concepts of regional hardness and softness and sheds light on the HSAB principle.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410402
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...