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  • Computational Chemistry and Molecular Modeling  (3)
  • Chemistry  (2)
  • Landau-Zener model  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Semiclassical study of collision-induced predissociation: Comparison of the Landau-Zener model with the method of analytic continuation (1977)
    Springer
    Theoretical chemistry accounts 44 (1977), S. 341-350 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Collision-induced predissociation ; Landau-Zener model ; Analytic continuation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Semiclassical calculations are carried out by two methods for the problem of collision-induced predissociation of electronically excited I2. The first method is that of surface-hopping with the Landau-Zener model. The second method is similar to surface-hopping, except that analytic continuation of the adiabatic potential energy surfaces replaces the Landau-Zener model. Results of the calculations by the two methods compare favorably with each other and with experiment. The possible advantages of the second method are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00547828
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  • 2
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560100211
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  • 3
    Digitale Medien
    Digitale Medien
    Introduction (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 1-1 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: No abstract.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states (1995)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 1170-1179 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Notizen: A new computational scheme integrating ab initio and molecular mechanics descriptions in different parts of the same molecule is presented. In contrast with previous approaches, this method is especially designed to allow the introduction of molecular mechanics corrections in full geometry optimizations concerning problems usually studied through ab initio calculations on model systems. The scheme proposed in this article intends to solve some of the systematic error associated with modeling through the use of molecular mechanics corrections. This method, which does not require any new parameter, evaluates explicitly the energy derivatives with respect to geometrical parameters and therefore has a straightforward application to geometry optimization. Examples of its performance on two simple cases are provided: the equilibrium geometry of cyclopropene and the energy barriers on SN2 reactions of alkyl chloride systems. Results are in satisfactory agreement with those of full ab initio calculations in both cases. © 1995 by John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540160911
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  • 5
    Digitale Medien
    Digitale Medien
    A test of the new “integrated MO + MM” (IMOMM) method for the conformational energy of ethane and n-butane (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1101-1109 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Test calculations of the newly developed “Integrated Molecular Orbital + Molecular Mechanics” (IMOMM) method were performed for the optimized equilibrium and transition structures and energies of ethane and n-butane. In this method, the total energy of a large molecular system is expressed as a sum of the MO energy of the small “model” system and a modified MM energy of the “real” system, and full geometry optimization is carried out using the gradient of this total energy. Various schemes of partition of the system into the MO part and the MM part, including some not intended in the original design of the method, were examined and compared with the pure ab initio MO and the pure MM results. In most reasonable partition schemes, the IMOMM method can reproduce the pure ab initio and the pure MM geometries and energies quite well. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Molecular orbital considerations on the reactivities of vinyl compounds. III. Polarographic reduction (1959)
    Hoboken, NJ : Wiley-Blackwell
    Journal of Polymer Science 40 (1959), S. 511-519 
    Details
    ISSN: 0022-3832
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: The polarographic half-wave reduction potentials E1/2 of several vinyl (including vinylidene) monomers were measured and were discussed on the basis of the molecular orbital theory. The current-voltage curves were determined in a 0.05 M solution of tetra-n-butylammonium iodide in the mixture of dioxane and water (3:1 by volume). The values of E1/2 were read against the saturated calomel electrode. It was found that E1/2 is correlated with xiv by E1/2 = 2.33 xiv-0.80, where xiv stands for the root of the MO secular equation for the π-electronic system of the vinyl monomer corresponding to the lowest vacant level. Some of the monomers could not be reduced in the range of the applied potential less negative than - 3.0 volt vs. SCE, which was reasonably explained by their relatively large values of -xiv. It was suggested that the polarographic reducibility of vinyl monomers is roughly parallel to their anionic polymerizability. Furthermore, the lowest vacant π-orbital energies of vinyl compounds were calculated according to the first order perturbation method. The results obtained thus were in good accordance with those calculated directly from the secular equations. It was also shown that the first ionization potentials of vinyl compounds were roughly related to their highest occupied π-electronic energies.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/pol.1959.1204013719
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