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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Discrete & computational geometry 18 (1997), S. 179-194 
    ISSN: 1432-0444
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract. For each k ≥ 1 and corresponding hexagonal number h(k) = 3k(k+1)+1, we introduce $m(k) = \max \{{(k-1)!}/{2}, 1\}$ packings of h(k) equal disks inside a circle which we call the curved hexagonal packings. The curved hexagonal packing of 7 disks (k = 1, m(1)=1) is well known and one of the 19 disks (k = 2, m(2)=1) has been previously conjectured to be optimal. New curved hexagonal packings of 37, 61, and 91 disks (k = 3, 4, and 5, m(3)=1, m(4)=3, and m(5)=12) were the densest we obtained on a computer using a so-called ``billiards'' simulation algorithm. A curved hexagonal packing pattern is invariant under a $60^{\circ}$ rotation. For $k \rightarrow \infty$ , the density (covering fraction) of curved hexagonal packings tends to ${\pi^2}/{12}$ . The limit is smaller than the density of the known optimum disk packing in the infinite plane. We found disk configurations that are denser than curved hexagonal packings for 127, 169, and 217 disks (k = 6, 7, and 8). In addition to new packings for h(k) disks, we present the new packings we found for h(k)+1 and h(k)-1 disks for k up to 5, i.e., for 36, 38, 60, 62, 90, and 92 disks. The additional packings show the ``tightness'' of the curved hexagonal pattern for k ≤ 5: deleting a disk does not change the optimum packing and its quality significantly, but adding a disk causes a substantial rearrangement in the optimum packing and substantially decreases the quality.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Discrete & computational geometry 19 (1998), S. 367-371 
    ISSN: 1432-0444
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract. In a seminal paper from 1935, Erdős and Szekeres showed that for each n there exists a least value g(n) such that any subset of g(n) points in the plane in general position must always contain the vertices of a convex n -gon. In particular, they obtained the bounds $$2^{n-2} + 1 \le g(n) \le {{2n-4}\choose{n-2}} +1,$$ which have stood unchanged since then. In this paper we remove the +1 from the upper bound for n ≥ 4 . 〈lsiheader〉 〈onlinepub〉26 June, 1998 〈editor〉Editors-in-Chief: &lsilt;a href=../edboard.html#chiefs&lsigt;Jacob E. Goodman, Richard Pollack&lsilt;/a&lsigt; 〈pdfname〉19n3p367.pdf 〈pdfexist〉yes 〈htmlexist〉no 〈htmlfexist〉no 〈texexist〉yes 〈sectionname〉 〈/lsiheader〉
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Discrete & computational geometry 5 (1990), S. 1-11 
    ISSN: 1432-0444
    Source: Springer Online Journal Archives 1860-2000
    Topics: Computer Science , Mathematics
    Notes: Abstract We consider the problem of packingn equal circles (i.e., pennies) in the plane so as to minimize the second momentU about their centroid. These packings are also minimal-energy two-dimensional codes. Adding one penny at a time according to the greedy algorithm produces a unique sequence of packings for the first 75 pennies, and appears to produce optimal packings for infinitely many values ofn. Several other conjectures are proposed, and a table is given of the best packings known forn≤500. For largen, U∼√3n 2/(4π).
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 510-518 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We consider the statistical properties associated with the packing of p self-avoiding rods of length M on a d-dimensional hypercubic lattice with N sites and periodic boundary conditions. The exact treatment for few (p≤4) rods is combined with information derivable from the lattice cluster theory (LCT) to obtain the exact analytic form for the free energy f per site. The thermodynamic limit of this free energy f is reexpressed as a series expansion about the zeroth order Flory mean field approximation. The expansion is in powers of the rod volume fraction φ=pM/N and contributions are retained through order φp (with p=4) for any M and d. The theory is compared with previous diagram based LCT calculations and with the DiMarzio approximation. Departures (in the thermodynamic limit) from the latter successful approximation appear at order φ4 and arise from correlations of four rods in configurations where the rods are not all parallel, correlations which are absent in the DiMarzio approximation. Our method uses computer enumerations to replace the time consuming task of evaluating the many-body diagrams of the LCT. The series for d(approximately-greater-than)1 are ill behaved in the large M limit and strongly indicate that resummations are required to obtain physically meaningful results.
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  • 5
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: These experiments use molecular photodissociation of CH3SH to probe the dynamics and the influence of nonadiabatic coupling in the transition state region of the CH3+SH→CH3S+H reaction. Photoexcitation at 222 and 248 nm in the first of two absorption bands accesses the lower of the two coupled potential energy surfaces near the saddle point of the excited state reaction coordinate. Measurement of the resulting photofragments' velocities and angular distributions determine the branching between the CH3+SH and the CH3S+H exit channels. At all wavelengths within the first absorption band, we observe preferential fission of the stronger S–H bond over the weaker C–S bond. Fission of the C–S bond occurs only to a small degree at 222 nm and is not observable at 248 nm. Comparison with our earlier data at 193 nm, corresponding to excitation to the upper bound adiabat which is nonadiabatically coupled to the lower dissociative surface reached at 222 nm, shows that the branching ratio between C–S bond fission and S–H bond fission is a factor of eight larger at 193 nm.To probe the forces in the Franck–Condon region, we also measure the photoemission spectrum from dissociating CH3SH excited at 222 nm and compare it to the previous measurement at 193 nm. The 222 nm spectrum evidences emission into the S–H stretch and methyl stretch vibrations but not into C–S stretching modes, consistent with the dominance of S–H fission on the lower adiabat, while the 193 nm emission spectrum, reassigned here, has only a progression in the C–S stretch. The comparison of the spectra suggests a model in which stretching along the C–S coordinate on the bound upper state occurs as the amplitude couples nonadiabatically to the lower dissociative surface, allowing the molecule to access the region near the saddle point on the lower surface at extended C–S bond lengths. This results in better overlap with the C–S fission exit channel and thus an increased branching to C–S bond fission over that observed upon direct excitation to the lower dissociative surface at 222 nm. To further advance the experimental conclusions, we present collaborative calculations of the potential energy surfaces using the effective valence-shell Hamiltonian method developed by Freed and co-workers.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 7833-7844 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effective valence shell Hamiltonian (Hν) method is used to examine the electronic structure of cyclobutadiene. These computations are designed to help guide future experimental studies on this elusive compound, as well as aid in understanding the general features of effective Hamiltonian calculations. Calculations are performed with two qualitatively different valence spaces. The first valence space mimics the valence spaces used in semiempirical methods in that only four π valence-like molecular orbitals are used. The second valence space includes four additional diffuse π molecular orbitals. A [4s5p1d/2s1p] Cartesian Gaussian basis set is used (116 total functions). Our results agree with available spectroscopic vertical ionization potentials to within 0.1 and 0.3 eV for the b2g and b1u orbital ionizations. The calculated vertical excitation energies and ground state automerization barrier height agree well with previous ab initio calculations. For the first time, however, the lowest lying optical transition from the X 1Ag ground state is predicted to occur at 5.99 eV to a Rydberg 1B3u state.
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  • 7
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 440 (1985), S. 0 
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 319 (1979), S. 0 
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 319 (1979), S. 0 
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Oxford, UK : Blackwell Publishing Ltd
    Annals of the New York Academy of Sciences 175 (1970), S. 0 
    ISSN: 1749-6632
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Natural Sciences in General
    Type of Medium: Electronic Resource
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