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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 72 (1987), S. 393-401 
    ISSN: 1432-2234
    Keywords: Local density approximation ; Xα method ; Ab initio SCF parametersα ; Ab initio statistical parametersα ; Electron binding energies ; Transition state method
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Local exchange-correlation potential has been derived starting from the free electron gas model.Ab initio way of calculating the parameterα of the Xα method is presented. Self-consistent and statistical exchange-correlation parameters have been determined. The self-consistent parametersα have been used to calculate the electron binding energies of Neon, Argon and Krypton. We suggest using statistical exchange-correlation parameter in molecular calculations. The statistical exchange-correlation parameter has been applied to study the electron binding energies of the molecules H2O and HF. It is shown that the electron binding energies calculated with the self-consistent and the statistical parametersα show agreement with the experimental values.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 17 (1978), S. 1913-1925 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Molecular motion in solid poly(L-alanine), Poly(L-leucine), poly(L-valine), and polyglycine has been investigated through measurement of the portion spin-lattice relaxation time at 30 and 60 MHz between 110 and 350°K. Rapid random reoriention of sied-chain methyl groups provides the dominent source of relaxation in the first three; activation energies are 10.5 ± 1 1, 8.5 ± 1 kJ/mol, respectively, significantly lower than in the monomeric crystals. Relaxation times in poyglycine are two orders of magnitude longer than in the monomeric crystals. Relaxation times in polyglycine, significantly lower than in the monomeric crystals. Relaxation times in polyglycine are two orders of magnitude longer and are attributed mainly to segmental motions of the polymer chains. Evidence of nonexponential recovery of nuclear magnetization was encountered in the first three homopolyamino acids but not in polylycine, and was attributed to the correlated time to characterize these motions gave quite good agreement with the data; some improvement was obtained for two polymers using a Cole-Davidson distribution of correlation times. For biopolymers using a Cole-Davidson distribution of correlation times. For biopolymers generally it is concluded that rapid methyl group reorientation is a common dynamical feature and an important source of nuclear magnetic relaxation.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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