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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 69 (1986), S. 181-223 
    ISSN: 1432-2234
    Keywords: Helium atom eigenfunctions ; Fock's expansion ; Convergence properties ; Functional analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It is proved by functional analytic methods that for S-state solutions of Schrödinger's equation for the helium atom, Fock's expansion in powers of R 1/2 and R ln R, where R is the hyperspherical radius r 1 2 +r 2 2 , converges pointwise for all R, thereby generalising a result of Macek that the expansion converges in the mean for all R〈1/2. It is shown that for any value (even complex) of the energy E, Schrödinger's equation, considered as a partial differential equation with no boundary condition at R=∞, has infinitely many solutions representable by an expansion of the type proposed by Fock. Some of the open problems are discussed in determining whether for E in the point spectrum of the atomic Hamiltonian the physical eigenfunction ΨE, which has exponential decay as R →∞, is representable by Fock's expansion.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York : Wiley-Blackwell
    Biopolymers 22 (1983), S. 1579-1593 
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The thermal motions of the atoms in a dynamical simulation of ferrocytochrome c are geometrically decomposed into local and highly collective components, and the contributions of these components to the net motion are determined for different intervals of time. It is found that the atomic displacement magnitudes and anisotropies are governed by local motions for times 〈10-12s, but that the highly collective motions tend to be dominant at longer times. Variations in this behavior are noted among different groups of atoms. Orientational correlations between the preferred directions of atomic displacement and elements of the protein structure are analyzed as a function of time scale. Finally, several sinificant implications of these results with respect to protein structure and function are considered.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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