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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 molecular-orbital treatment of chalcone group of dyes (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1337-1346 
    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 position et l'intensité des bandes d'absorption d'un nombre de colorants chalcone ont été calculées par la méthode FEMO. Les trois à quatre maximums d'absorption de ces molécules ont été calculés en admettant que la molécule consiste de deux parties, avec le clivage hypothétique au site de la liaison C=O de façon à fournir six et huit électrons π à ces parties, respectivement. Puis chaque partie est traitée comme une entité indépendante. Les maximums d'absorption obtenus par l'application des conditions de Kuhn sont en accord avec les valeurs expérimentales. Ces maximums ont été corrigés par rapport aux perturbations dues aux groupes fonctionnels substitués avec une électronégativité plus importante que celle du carbone. Les forces d'oscillateurs correspondant aux maximums d'absorption ont aussi été calculés.
    Abstract: Die Lage und Intensität der Absorptionsbanden einer Reihe von Chalconfarben sind mit der FEMO-Methode berechnet worden. Die drei bis vier Absorptionsmaxima dieser Moleküle wurden unter der Annahme berechnet, dass das Molekül aus zwei Teilen besteht. Die hypothetische Spaltung befindet sich in der C=O-Bindung, so dass die zwei Teilen 6 und 8 π-Elektronen, bzw., enthalten. Jeder Teil wird dann als eine unabhängige Einheit behandelt. Die mit den Kuhn'schen Bedingungen erhaltenen Absorptionsmaxima stimmen mit den Experimentalwerten überein. Die von den substituierten Funktionalgruppen mit höherer Elektronegativität als Kohlenstoff herrührenden Störungsenergiekorrektionen zu den Absorptionsmaxima sind auch berechnet worden. Die diesen maxima entsprechenden Oszillatorstärken sind weiter berechnet worden.
    Notes: The position and intensity of the absorption bands of a number of chalcone dyes have been calculated on the basis of the free-electron molecular-orbital (FEMO) theory. The three to four absorption maxima of the chalcones are calculated by assuming the molecule to consist of two parts. The hypothetical cleavage is affected at the site of C=O bond such that first and second part of the molecule contains six and eight π electrons, respectively. Each part is then treated as an independent entity and the absorption maxima obtained by the application of joint and continuity condition of Kuhn are in agreement with the experimental values. The perturbation energy correction due to the substituted functional groups with higher electronegativity than carbon have also been made in the absorption maxima. The oscillator strengths corresponding to the values of the absorption maxima have been obtained as well.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160612
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  • 3
    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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  • 4
    Electronic Resource
    Electronic Resource
    Stationary response with exponential transformation: A perturbative analysis for molecular static propertiesNCL Comm. No. 5873. (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 275-286 
    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: We present here a perturbative analysis of the coupled cluster response method for molecular static properties with Euler and extended coupled cluster functionals under cubic truncation. Comparative analysis is meant to cater to both pedagogical and practical interests. Comprehensive tables for energy-derivative expressions and equations at the stationary point are presented. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560530304
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  • 5
    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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  • 6
    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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  • 7
    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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  • 8
    Electronic Resource
    Electronic Resource
    Cotton-Mouton constant of benzene calculated by free electron wave functions (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 405-406 
    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.560070220
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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    Interaction between two harmonic oscillators and spectroscopy of hydrogen bond (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 261-262 
    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.560130212
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