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  • Atomic, Molecular and Optical Physics  (3)
  • photochemistry  (3)
  • Wiley-Blackwell  (6)
  • 1
    Electronic Resource
    Electronic Resource
    The fragments-in-molecules method. II. Fim method for σ-bonded systemsFor Paper I, see Ref. 1. (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 535-542 
    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 semiempirical SCF MO method has been developed in which the wave function of a composite molecule is written as a linear combination of localized fragment orbitals and which is formulated such that strictly transferable empirical data for the fragments may be introduced into the calculation. Results of FIM calculations in the CNDO/2 approximation for a number of R—X molecules with R = alkyl and X = F, OH, NH2, and CH3 are presented and used to illustrate the possibilities and limitations of the method.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230223
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  • 2
    Electronic Resource
    Electronic Resource
    Self-consistent group calculations on polyatomic molecules V. Molecules with a double or triple bond (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 191-202 
    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: SCGF calculations are reported for the ground state of ethylene, formaldehyde, acetylene and hydrogen cyanide. A minimum basis of contracted Gaussians was used and optimum hybridization was determined for each of the molecules by systematic variation of the hybridization parameters until the total electronic energy was a minimum. Properties of CH bonds as well as CC, CO and CN σ and π bonds are discussed in some detail. The results show that the assumption of transferable framework integrals β, basic to all semiempirical methods of calculating molecular wave functions, is strictly justified within the SCGF method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040206
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  • 3
    Electronic Resource
    Electronic Resource
    The photochemical Formation of Fulvene from Benzene via Prefulvene-a Theoretical StudyDedicated to Professor Roy McWeeny on the occasion of his 70th birthday (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 335-341 
    Details
    ISSN: 0947-6539
    Keywords: ab initio calculations ; benzene ; fulvene ; isomerization ; photochemistry ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of semiempirical MN-DOC-CI and ab initio CASSCF calculations reveal that fulvene is a primary product of the photolysis of benzene. The photochemical step is assumed to lead to prefulvene, and both a synchronous conversion and a two-step process via bicyclo[3.1.0]hexa-1,3-diene (isofulvene) could be ruled out as possible pathways from prefulvene to benzene. The most probable mechanism for the photochemical isomerization of benzene to fulvene involves the intermediate structures prefulvene and 1,3-cyclopentadienylcarbene and has to compete with the almost barrierless formation of benzvalene and rearomatization to benzene. The short-lived intermediates are rather flexible structures with negligible barriers to inversion at the radical center in the threemembered ring of prefulvene and prebenzvalene and to rotation around the exocyclic single bond in 1,3-cyclopentadienylcarbene.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19960020315
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  • 4
    Electronic Resource
    Electronic Resource
    The relative stability of the tautomers of α-Hydroxytetronic acid (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 385-394 
    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 relative stability of the four tautomeric forms of α-hydroxytetronic acid was calculated with full geometry optimization at the STO-3G, 3-21G, 6-31G*, and 6-31G** SCF levels. Correlation effects were estimated using the MP2 method. Intramolecular hydrogen bonds are found to be of primary importance for the relative stability of the various tautomers, and the same tautomer that in the case of L-ascorbic acid is experimentally observed in the crystal as well as in solution is found to be the most stable one, if polarization functions on the hydrogen atoms are taken into account. It is concluded that even in the gas phase this tautomer predominates in α-hydroxytetronic acid as well as in L-ascorbic acid. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500602
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  • 5
    Electronic Resource
    Electronic Resource
    Conical Intersections and the Mechanism of Singlet Photoreactions (1995)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 34 (1995), S. 549-551 
    Details
    ISSN: 0570-0833
    Keywords: ab initio calculations ; conical intersection ; diradicaloid ; pericyclic reactions ; photochemistry ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.199505491
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  • 6
    Electronic Resource
    Electronic Resource
    Model Calculation on the Stereoselectivity of the Triplet Photoreaction of 1,2-Dimethyltrimethylene (1996)
    Weinheim : Wiley-Blackwell
    Angewandte Chemie International Edition in English 35 (1996), S. 2502-2504 
    Details
    ISSN: 0570-0833
    Keywords: photochemistry ; theoretical chemistry ; trimethylene ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/anie.199625021
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