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  • 1
    Electronic Resource
    Electronic Resource
    SINDO1 study of the di-.pi.-methane photochemical reaction mechanism (1988)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 110 (1988), S. 2045-2049 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00215a005
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  • 2
    Electronic Resource
    Electronic Resource
    Treatment of anions in SINDO1 (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 373-378 
    Details
    ISSN: 1432-2234
    Keywords: Molecular anions ; Charge dependent exponents
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The SINDO1 method is modified to include the calculation of molecular anions. Two versions of modifications are presented which are based on charge dependent orbital exponents. Calculated heats of formation and electron affinities are much improved compared to the standard version with fixed orbital exponents.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01192229
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  • 3
    Electronic Resource
    Electronic Resource
    The role of 2,3-dimethylene-1, 4-cyclohexadiyl diradical as a reactive intermediate in some rearrangement reactions (1982)
    Springer
    Theoretical chemistry accounts 62 (1982), S. 183-191 
    Details
    ISSN: 1432-2234
    Keywords: Reactive intermediates ; Rearrangement reactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Quantum chemical CI calculations with the semiempirical MO method SINDO1 are performed to study the rearrangement reactions of 1,2,6,7-octatetraen, 2,3-dimethylenebicyclo(2.2.0)hexane, 3,4-dimethylene-1,5-hexadiene and bicyclo(4.2.0)octa-1,5-diene. It is shown that the most favorable pathway of each of these six rearrangements involves the 2,3-dimethylene-1,4-cyclohexadiyl diradical as an interceptable intermediate. Two further intermediates, 1,2-divinyl-1-cyclobutene and 1,2-divinylylcyclobutane appear, but the latter with little importance. Energies and geometries of the four reactants resp. products, the three intermediates and twelve transitions states are presented. The mechanism of the rearrangements is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00581481
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  • 4
    Electronic Resource
    Electronic Resource
    On the rotational invariance of the fock equations in indo methods using d functions (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 461-464 
    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: The rotational invariance of the Fock equations is investigated. It is demonstrated that the inclusion of d functions requires additional hybrid integrals which do not occur in the original version of INDDO. Calculations are performed with SINDO1 on binding energies, ionization potentials, and dipole moments to show the differences between the various levels of approximation.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270410
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  • 5
    Electronic Resource
    Electronic Resource
    Development and parametrization of sindo1 for second-row elementsDedicated to Prof. P.O. Löwdin on the occasion of his 70th birthday. (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 265-277 
    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: The semiempirical MO method SINDO1 is extended to second-row atoms from sodium to chlorine. The basis set has a provision to include d orbitals. To retain rotational invariance in a d orbital set, a number of hybrid integrals has to be included that invalidate the zero differential overlap (ZDO) assumption even in a symmetrically orthogonalized basis set. The inclusion of d orbitals rendered the set-up of integral calculation of the original INDO method impractical. Instead of one subroutine for each integral, all explicitly calculated integrals (overlap, core, electronic repulsion) are now contained in a single subroutine under unifying aspects. The parametrization scheme includes pseudopotentials and adjusts the total energy under inclusion of zero point energies to experimental heats of formation of ground states. The vibrational frequencies for the calculation of zero point energies are obtained from calculated force constants and G matrix elements by a scaling procedure. The results for geometries, energies, and dipole moments are compared with MNDO data.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320209
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  • 6
    Electronic Resource
    Electronic Resource
    Application of SINDO1 to sulphur compounds (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 1004-1015 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: SINDO1 calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments. These calculations are based on a new parametrization of SINDO1 for second-row elements which features inclusion of 3d orbitals and zero point energies. The comparison shows an improvement over MNDO, especially for hypervalent sulphur compounds.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080709
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  • 7
    Electronic Resource
    Electronic Resource
    Application of SINDO1 to silicon, aluminum, and magnesium compounds (1988)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 51-62 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: SINDO1 calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments of silicon, aluminum and magnesium compounds. These calculations are based on a new parametrization of SINDO1 for second-row elements. Important features are the inclusion of 3d orbitals and the explicit evaluation of zero point energies. A comparison with MNDO data is presented.
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540090107
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  • 8
    Electronic Resource
    Electronic Resource
    Structure and properties of small silicon and aluminum clusters (1988)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 9 (1988), S. 803-809 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Small Sin and Aln clusters (n = 3-10) were studied with the semiempirical molecular orbital method (MO) method SINDO1. For each n, various structures were optimized to determine the most stable structure. To obtain good qualitative agreement with available ab initio calculations d orbitals had to be omitted from the basis set. Both silicon and aluminum tend to build three-dimensional structures rather than two- or one-dimensional structures, except for n = 3 or 4. The structure growth was studied by approaching various sites of stable structures with one or more atoms. It was found that silicon and aluminum exhibit different structure growth, and consequently, different most-stable structures. Ionization potentials, HOMO-LUMO energy differences, binding energies per atom, and average atomic valencies are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540090802
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