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  • 1
    Electronic Resource
    Electronic Resource
    Splitting of the characteristic polynomial (CP) using a computational technique to obtain the factors of the mirror plane and two-, three-, and n-fold symmetric graph (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 361-374 
    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: All possible quadratic factors from the characteristic polynomial are generated. Selective extraction of the factors are smoothly achieved. Factors of the mirror plane and two-, three-, and n-fold rotationally symmetric graphs are obtained without using any rule for the fragmentation pattern. The relationship among the irreducible representations of the two-, three-, and n-fold operators are established through our computer program. © 1995 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560530403
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Graph-theoretic study of certain interstellar reactions (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 495-508 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Certain interstellar reactions have been studied through the graph-theoretic method using a Fortran-77 program. A plausible mechanism has been proposed for the reactions. The criterion of the conversion of edge to loop and vice versa proposed by the Bratislava group [Theor. Chim. Acta 79, 65 (1991)] has been given a reasonable chemical insight. In the reaction scheme the nucleophilic/electrophilic/carbene (singlet, triplet) or biradical loops have been generated by the fragmentation of reactant. Subsequently, Pearson's hard and soft acids bases (HSAB) theory and frontier orbital (FO) theory have been applied to explain the reaction mechanism. Few possible reactions of the interstellar and circumstellar molecules have been investigated with illustrations involving carbene intermediate and Woodward-Hoffmann rule. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 495-508, 1997
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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