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
    Ab initio valence-bond calculations. 5. Benzene (1977)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 99 (1977), S. 2913-2918 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00451a011
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    SCF-MO-pseudopotential and extended Hueckel calculations on the interaction of carbon monoxide with platinum clusters (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 872-878 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100315a004
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Transition energies and oscillator strengths for electronic spectra of non planar conjugated molecules. I. Polyphenyls (1973)
    Springer
    Theoretical chemistry accounts 29 (1973), S. 335-343 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die Ultraviolettspektren von Terphenylen und Quaterphenylen wurden mit Hilfe der “Molekül im Molekül” (MIM) Methode theoretisch untersucht und mit den experimentellen Resultaten verglichen. Mit einem Gradient-Operator und einem gemischten Dipol-Gradient-Operator wurden die Oszillatorenstärken berechnet und mit Rechnungen mit Dipollängen-Operatoren verglichen. Es wird gezeigt, daß die Berechnung von Oszillatorenstärken mit dem Gradient-Operator im allgemeinen am erfolgreichsten ist. Es werden alle Komponenten des “primitiven Integrals”, die für nicht planare π-Elektronensysteme nötig, angegeben.
    Abstract: Résumé Les spectres dans l'ultraviolet des triphényles et des quadriphényles sont étudiés théoriquement par la méthode «Molécules dans les molécules» (MIM) et comparés à l'expérience. Les forces oscillatrices sont évaluées en utilisant l'opérateur gradient et l'opérateur mixte gradient dipolaire. Les résultats sont comparés avec ceux obtenus avec l'opérateur longueur dipolaire. Le calculades, forces oscillatrices à l'aide de l'opérateur gradient s'avère plus convenable. On reproduit toutes les composantes de «l'intégrale primitive», nécessaires pour les systemes d'électrons π non plans.
    Notes: Abstract Ultraviolet spectra of terphenyls and quaterphenyls are theoretically investigated by “Molecules in Molecules” (MIM) method and compared with experiment. Oscillator strengths are evaluated using the gradient operator and the mixed dipole-gradient operator. The results are compared with those obtained by the dipole-length operator. The calculation of oscillator strengths via the gradient operator is shown to be in general the most successful. All the components of the “primitive integral”, necessary for non planar π-electron systems, are reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00532189
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    The application of MIM method to spiroconjugated systems (1971)
    Springer
    Theoretical chemistry accounts 20 (1971), S. 12-16 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die “Molecules in Molecules”-Methode wurde auf Spiro-verbundene Systeme angewendet. Es wurden Energie, Polarisation und die Intensität der elektronischen Übergänge von Spiro(5,5)undeca1, 4,6,9-Tetraene-3,8-dione mit den experimentellen Werten und PPP-Ergebnissen verglichen. PPP-Eigenfunktionen wurden in MIM-Konfigurationen ausgedrückt. Die Ergebnisse zeigen, daß die Methode für Spiro-verbundene Systeme verläßlich ist.
    Abstract: Résumé La méthode “molecules in molecules” a été appliquée à molécules spiroconjugées. On a comparé les énergies, la polarisation et l'intensité des transitions électroniques de spiro (5,5)undeca-1,4,6,9-tetraene-3, 8-dione avec les données expérimentales et les données PPP. Parmis un “Configuration Analysis” on a interprété les PPP fonctions d'onde en termes de MIM configurations. Les résultats indiquent que la méthode est applicable aux systèmes spiroconjugées.
    Notes: Abstract The “Molecules in Molecules” method has been applied to spiroconnected systems. Energy, polarisation and intensity of electronic transitions of spiro(5,5)undeca-1,4,6,9-tetraene-3,8-dione have been compared with experimental data and PPP results. Through a “configuration analysis”, PPP wave functions have been interpreted in terms of MIM configurations. The results show that the method is conveniently applicable to spiroconnected π systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529106
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Ab initio valence bond calculations. VII. HF, HF+, and H2F+ (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 515-525 
    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: Ab initio valence bond calculations for the ground and excited states of HF and HF+ are presented. Total energies, equilibrium geometries, dissociation energies, dipole moments, and spectroscopic constants for HF and HF+ have been calculated. The photoelectron spectrum of HF has been examined and interpreted by means of the valence bond formalism. The ground state of the protonated species H2F+ has been investigated.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120310
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    The chemisorption of hydrogen on Cu(111): A dynamical study (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 1067-1080 
    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: Ab initio band-structure calculations within a density functional formalism were performed to compute the binding energy curves of atomic hydrogen with the high-symmetry adsorption sites of the (111) surface of copper. For a two-layer slab of Cu atoms and H coverage equal to 0.25, the binding energies are 2.25, 3.12, and 3.24 eV, for on-top, bridge, and threefold sites, so that the chemisorption of H2 on Cu(111) is exothermic for threefold and bridge sites, but endothermic for on-top sites. Starting from these results, an LEPS potential for the interaction of H2 with the Cu(111) surface was built. In this model potential, the most favored approaches correspond to a H2 molecule parallel to the Cu surface, and for them, the activation barrier is located at the corner between the entrance and the exit channels of the reaction, and its lowest value is 0.6 eV. The LEPS potential was used in quasi-classical trajectories calculations to simulate the adsorption of a beam of H2 molecules on Cu(111). The results show that (a) when H2 is in the ground vibrational state the dissociative adsorption probability Pa increases from 0 to .90 along a roughly sigmoidal curve by increasing the collision kinetic energy from 0.4 to 1.3 eV, and (b) the vibrational energy can be as effective as the translational one in promoting dissociative chemisorption, in agreement with the experimental results. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520431
    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...