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  • Electronic Resource  (2)
  • Supercomputers  (1)
  • Theoretical, Physical and Computational Chemistry  (1)
  • Vibration-rotation  (1)
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  • Electronic Resource  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    The use of supercomputers for the variational calculation of ro-vibrationally excited states of floppy molecules (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 265-276 
    Details
    ISSN: 1432-2234
    Keywords: Vibration-rotation ; Variational method ; Supercomputers ; Diagonalisation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The advent of supercomputers has led to great advances in electronic structure calculations and to the ab initio calculation of molecular spectra. Recent theoretical developments have allowed us to develop a two-step variational algorithm for the calculation of rotationally highly excited states of floppy molecules. This algorithm allows highly accurate nuclear motion calculations to be performed on low-lying ro-vibrational states and greatly extends the range of states that can practicably be considered. The algorithm has been adapted to run efficiently on the Cray supercomputers. Analysis of the timings suggest that construction of the secular matrix is highly vectorised and that the special structure of secular matrix can be used to give rapid diagonalisation. The limiting factor on these calculations is the available fast storage, but analysis suggests that this bottleneck could be removed by use of a Solid State Device (SSD). Sample results are given for calculations involving a range of rotational excitation. An adaptation of the algorithm to a loop of parallel processors is also suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00529031
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The development of the idea of a chemical bond (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 645-655 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The development of the idea of a chemical bond is traced from Frankland to Heitler and London and beyond with emphasis on how electrons came to be considered essential to explaining the bond. © 1996 John Wiley & Sons, Inc.
    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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