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  • Computational Chemistry and Molecular Modeling  (6)
  • Animals
  • 1965-1969  (6)
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  • 1
    Electronic Resource
    Electronic Resource
    Free-electron model for the inelastic collision of fast electrons with benzene (1967)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 1 (1967), S. 591-594 
    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
    Description / Table of Contents: Employant une fonction d'onde d'électrons libres on a évalué la section efficace d'excitation au premier état excité et celle d'ionisation du benzène dans une collision inélastique avec des électrons rapides. Dans le procès d'ionisation la section efficace est maximum quand l'électron secondaire quitte la molécule avec une énergie cinétique d'environ 3 eV. Si l'énergie de l'électron incident dépasse 20 eV la section efficace d'ionisation est plus grande que celle d'excitation et vice versa.
    Abstract: Mit einer Freielektronenfunktion wird der Wirkungsquerschnitt für die Anregung des ersten angeregten Zustands und der für die Ionisierung des Benzols abgeschätzt. In dem Ionisierungsprozess hat der Wirkungsquerschnitt ein Maximum, wenn das sekundäre Elektron das Molekül mit einer kinetischen Energie von ungefähr 3 eV verlässt. Wenn die Energie des einfallenden Elektrons grösser als 20 eV ist, wird der Querschnitt für Ionisierung grösser als der für Anregung, und umgekehrt.
    Notes: Using a free-electron wave function the cross section for the excitation of the first excited state and that for the ionization of benzene in the inelastic collision with fast electrons have been estimated. In the ionization process the cross section has been found to be maximum when the secondary electron moves away with a kinetic energy of about 3 eV. For incident-electron energy above 20 eV the cross section for ionization is larger than that for excitation, while below it the reverse is the case.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560010506
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  • 2
    Electronic Resource
    Electronic Resource
    Free-electron model for anisotropy of π-electron polarizability in benzene (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1-2 
    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.560030102
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  • 3
    Electronic Resource
    Electronic Resource
    Free-electron model for electronic spectra of benzene (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 611-619 
    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: Using a three dimensional free-electron model for the π-electron system the energies of the various singly and doubly excited configurations of benzene have been calculated. It has been found that the energies of the various singly excited configurations are in good agreement with the values obtained by Craig; whereas the energies of the doubly excited configurations are higher than those obtained by Craig. Therefore the configurational mixing for the doubly excited configurations is not necessary in this kind of model.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030508
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  • 4
    Electronic Resource
    Electronic Resource
    A Tomonaga gas model for aromatic hydrocarbons (1967)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 1 (1967), S. 187-190 
    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
    Description / Table of Contents: On emploie la méthode de Tomonaga pour déterminer la fréquence des oscillations collectives résultant de l'excitation d'un électron dans le systeme d'électrons π d'un hydrocarbure aromatique regardé comme un gaz d'électrons libres en deux dimensions. Les fréquences calculées et mesurées s'accordent parfaitement, bien que la coordonnée collective ne fût pas conjugée au moment collectif.
    Abstract: Man berechnet, mit der Methode von Tomonaga, die Frequenz kollektiver Schwingungen, verursacht von der Aufregung eines Elektrons in dem System von π Elektronen eines aromatischen Kohlenwasserstoffes, das als ein Gas freier Elektronen angesehen wird. Berechnete und Experimentelle Frequenzen stimmen sehr wohl überein, obgleich die kollektive Koordinate nicht zu dem kollektiven Impuls konjugiert sei.
    Notes: Considering the π electrons in aromatic hydrocarbons as forming a two-dimensional free-electron gas, the Tomonaga method has been followed to determine the frequency of collective oscillations when an electron is excited in these systems. The calculated and experimental frequency have been found to be in excellent agreement, although the collective coordinate was not conjugate to the collective momentum in these systems containing only few free π electrons.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560010207
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  • 5
    Electronic Resource
    Electronic Resource
    Free-electron model for hyperpolarizability of the π-electron system in benzene (1968)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 2 (1968), S. 687-694 
    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
    Description / Table of Contents: Les hyperpolarizabilités du benzène ont été calculées à partir d'un modèle à électrons libres pour le système d'électrons π. La première hyperpolarisabilité est zéro, tandis que pour la seconde hyperpolarisabilité seulement les composantes γzzzz, γxxxx, γyyyy, γzzxx, γzzyy, γxxyy sont différentes de zéro. Quelques-unes de ces quantités γ montrent de la dispersion près de la bande d'absorption caractéristique du benzène ainsi que la polarisabilité α du système d'électrons π.
    Abstract: Die Hyperpolarisierbarkeiten des Benzols wurden mit einem Freielektronenmodell für das π-Elektronensystem berechnet. Die erste Hyperpolarisierbarkeit verschwindet identisch und für die zweite Hyperpolarisierbarkeit sind nur die Komponenten γzzzz, γxxxx, γyyyy, γzzxx, γzzyy, γxxyy von Null verschieden. Einige dieser γ-Grössen zeigen Dispersion nahe der charakteristischen Absorptionsbande des Benzols, was auch für die Polarisierbarkeit α des π-Elektronensystems der Fall ist.
    Notes: The hyperpolarizabilities of benzene have been calculated using a free-electron model for the π-electron system. The first hyperpolarizability is identically zero. For the second hyperpolarizability only the components γzzzz; γxxxx; γyyyy; γzzxx; γzzyy; γxxyy are non-zero. Some of these γ quantities show dispersion near the characteristic absorption band of the benzene molecule. The polarizability α of the π-electron system also shows similer dispersion.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560020508
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  • 6
    Electronic Resource
    Electronic Resource
    Free-electron model and triplet-state lifetime of benzene (1968)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 2 (1968), S. 183-186 
    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
    Description / Table of Contents: La durée de vie de l'état triplet du benzène de la bande à 330 mμ a été estimée à environ 36 sec au moyen du modèle des électrons libres. Cela est en bon accord avec la valeur expérimentale corrigée qui est 30 sec. On a démontré aussi que le singulet perturbant est un singulet π-σ plutǒt qu'un singulet π-π.
    Abstract: Die Lebensdauer des Triplettzustands in der 330 mμ Bande von Benzol wurde mit dem Freielektronenmodell zu ungefähr 36 Sek abgeschätzt, was mit dem korrigierten Experimentalwert 30 Sek wohl übereinstimmt. Es wurde auch erwiesen, dass der störende Singulett ein π-σ-Singulett eher als ein π-π-Singulett ist.
    Notes: Using the free-electron model the triplet-state lifetime of benzene for the 330 mμ band has been estimated to be about 36 sec, which compares favourably with the corrected experimental value of 30 sec. It has also been established that the perturbing singlet must be a π-σ singlet rather than a π-π singlet.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560020202
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