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  • 11
    Electronic Resource
    Electronic Resource
    Cobalt metallacycles. 11. On the transformation of bis(acetylene)cobalt to cobaltacyclopentadiene (1983)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 105 (1983), S. 1907-1912 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00345a039
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  • 12
    Electronic Resource
    Electronic Resource
    An application of RPA theory to conjugated systems in the excited states (1973)
    Springer
    Theoretical chemistry accounts 28 (1973), S. 111-120 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Die RPA wurde auf die Berechnung der UV-Spektren des π-Elektronensystems konjugierter Moleküle angewendet, wobei die Coulombintegrale für Slaterorbitate mit Exponenten gemäß der Slaterregeln ermittelt wurden. Es zeigt sich, daß die Korrelationseffekte für die tieferen Übergänge ziemlich gering sind und daß sich insbesondere die Oszillatorenstärken sehr gut ergeben. Schließlich wurden eine effektive Elektronenwechselwirkung in angeregten Zuständen diskutiert.
    Abstract: Résumé La théorie RPA fondée sur l'équation du mouvement a été appliquée à des calculs de la structure électronique et des spectres de systèmes conjugués en ne considérant explicitement que les électrons π. Les intégrales de répulsion électronique ont été calculées en utilisant des OA de Slater avec des exposants orbitaux appropriés. Nos calculs montrent que les effets de corrélation entre électrons π sont plutôt faibles pour les plus basses transitions π — π *. De bons résultats ont été obtenus en calculant les intégrales de répulsion électronique en utilisant les exposants orbitaux évalués par la règle de Slater. L'interaction électronique ≪effective≫ dans les états excités est discutée sur la base des résultats obtenus.
    Notes: Abstract RPA theory has been applied to the calculations of the electronic spectra of some conjugated systems, considering only π-electrons explicitly. Electron repulsion integrals have been calculated using Slater AO's with appropriate orbital exponents. The present calculation shows that the correlation effect between π-electrons is rather small for the lowest π — π * transitions. Good results have been obtained, when we calculate the electron repulsion integrals using orbital exponents evaluated by Slater rule. “Effective” electron interaction in the excited states has been discussed, using the calculated results. The calculated oscillator strengths were considerably improved by RPA,
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528655
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  • 13
    Electronic Resource
    Electronic Resource
    An energy decomposition scheme applicable to strongly interacting systems (1978)
    Springer
    Theoretical chemistry accounts 49 (1978), S. 309-320 
    Details
    ISSN: 1432-2234
    Keywords: Energy decomposition ; Strong interaction ; Coupled interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An energy decomposition scheme useful for the analysis of the coupled types of interactions in strongly interacting systems is developed within the Hartree-Fock approximation. A dominant characteristic of the scheme is that it involves the interactions between vacant orbitals of component molecules, as can be justified from the third-order perturbation theory. On the basis ofab initio molecular orbital calculations, the utility of the scheme is illustrated for the BH3-NH3 complexation and the SN2 reaction of CH4 with H−. It is found that the charge transfer from electron donor (i.e. NH3 or H−) to acceptor (i.e. BH3 or CH4) is strongly coupled with the polarization of the acceptor, to contribute appreciably to the stabilization of the entire system. A specific role of this coupling mode in the progress of reactions is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552482
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  • 14
    Electronic Resource
    Electronic Resource
    Partial structure analysis of conjugated systems I (1986)
    Springer
    Theoretical chemistry accounts 69 (1986), S. 23-34 
    Details
    ISSN: 1432-2234
    Keywords: Benzene character ; Aromaticity ; Benzenoid hydrocarbon
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new method for analysing the partial structure of conjugated systems is proposed. The present method is applied to the most important partial structure, benzene, which is closely related to aromaticity. The calculated results are in accord with the previously proposed indices of aromaticity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526289
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  • 15
    Electronic Resource
    Electronic Resource
    An analysis of VB structures in MO wave functions I (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 89-104 
    Details
    ISSN: 1432-2234
    Keywords: Spin distribution ; Density matrix ; VB structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A new method for the resolution of an antisymmetrized product of molecular orbitals into VB structures is proposed. Here VB structures are projected from a single Slater determinant associated with the ground state using the first-order density matrix. The present theory is applied to the ground state of some conjugated hydrocarbons, and special attention is paid to the covalent type VB structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01132794
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  • 16
    Electronic Resource
    Electronic Resource
    A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 227-231 
    Details
    ISSN: 1432-2234
    Keywords: Effective core potential ; Molecular geometry ; Transition state
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reliability of theab-initio effective core potential method for calculating molecular geometries was tested for several polyatomic molecules by using the energy gradient technique. The calculated geometries are in good agreement with those of all-electron calculation not only for equilibrium but also for transition states. The heat of reaction and the activation barrier height compare very well with those of all-electron calculation as well.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553746
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  • 17
    Electronic Resource
    Electronic Resource
    A MO-theoretical study of the hydrogen bond in (HCOOH)2, (HCONH2)2 and (B(OH)3)2 (1978)
    Springer
    Theoretical chemistry accounts 47 (1978), S. 111-131 
    Details
    ISSN: 1432-2234
    Keywords: Energy decomposition ; Hydrogen bond ; Formic acid dimer ; Formamide dimer ; Orthoboric acid dimer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The energy decomposition scheme is used with the ab initio MO of the STO-3G minimal basis to elucidate the nature of hydrogen-bondings in (HCOOH)2, (HCONH2)2 and (B(OH)3)2. The comparison of the interaction energy and its five components, together with that of the difference density map, reveals the similarity or the difference of these three systems. Each component of the global difference density represents the characteristic role of the corresponding interaction. While the effect of the exchange and charge-transfer interaction is limited to the hydrogen-bonded region, that of the polarization and the coupling terms is spread over the intramolecular bonds of each monomer. The analysis of some orbital interactions is made with respect to (HCOOH)2 and the importance of the particular charge-transfer interaction is demonstrated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547748
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  • 18
    Electronic Resource
    Electronic Resource
    An application of RPA theory to conjugated systems in the excited states (1973)
    Springer
    Theoretical chemistry accounts 31 (1973), S. 91-94 
    Details
    ISSN: 1432-2234
    Keywords: RPA calculation ; Conjugated systems ; Polyenes ; Transition energies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract In order to obtain a relationship between the molecular dimension and the correlation effect, RPA method has been applied to the calculation of electronic transition energies of linear polyenes. It has been found that the effect of electron correlation on the excitation energy decreases with increasing the size of molecule. The calculated oscillator strengths are remarkably improved by RPA calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527442
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  • 19
    Electronic Resource
    Electronic Resource
    A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 227-231 
    Details
    ISSN: 1432-2234
    Keywords: Effective core potential ; Molecular geometry ; Transition state
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reliability of theab-initio effective core potential method for calculating molecular geometries was tested for several polyatomic molecules by using the energy gradient technique. The calculated geometries are in good agreement with those of all-electron calculation not only for equilibrium but also for transition states. The heat of reaction and the activation barrier height compare very well with those of all-electron calculation as well.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02394725
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    Paper (German National Licenses)
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  • 20
    Electronic Resource
    Electronic Resource
    A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 325-340 
    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 new method is proposed for the analysis of components of molecular interaction energy within the Hartree-Fock approximation. The Hartree-Fock molecular orbitals of the isolated molecules are used as the basis for the construction of Fock matrix of the supermolecule. Then certain blocks of this matrix are set to zero subject to specify boundary conditions of the supermolecule molecular orbitals, and the resultant matrix is diagonalized iteratively to obtain the desired energy components. This method can be considered as an extension of our previous method, but has an advantage in the explicit definition of the charge transfer energy, placing it on an equal footing with the exchange and polarization terms. The new method is compared with existing perturbation methods, and is also applied to the energy and electron density decomposition of (H2O)2.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100211
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