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  • Computational Chemistry and Molecular Modeling  (1)
  • Resolution of mixtures  (1)
  • Excitation-emission matrix
  • Resolution of total luminescence spectra
  • Wiley-Blackwell  (2)
  • 1985-1989  (2)
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Keywords
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  • Wiley-Blackwell  (2)
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Year
  • 1
    Electronic Resource
    Electronic Resource
    Study of photoelectron spectra of some XPY3 molecules (X = O, S and Y = Cl, Br) by the SCF-Xα-SW method (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 393-397 
    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: In this paper we extend our previous studies to investigate the ionization energies of some XPY3 molecules (X = O, S and Y = Cl, Br). The calculated orbital energies agree very well with reported experimental ionization energies. The molecular orbital orderings obtained coincide with recent experimental orbital assignments. The results are also compared with previous ab initio and semiempirical calculations for OPCl3, OPBr3, SPCl3, and SPBr3 molecules. The comparison indicates that the present results show improved agreement with experiment and clarify certain ambiguities in the earlier assignments.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290313
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  • 2
    Electronic Resource
    Electronic Resource
    The wavelength component vectorgram: A tool for resolving two-component fluorescent mixtures (1989)
    New York, NY : Wiley-Blackwell
    Journal of Chemometrics 3 (1989), S. 431-441 
    Details
    ISSN: 0886-9383
    Keywords: Resolution of mixtures ; Excitation-emission matrices ; Eigenanalysis ; Wavelength component vectorgram ; Total luminescence spectroscopy ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We consider the problem of resolving the total luminescence spectra of two-component mixtures. Non-negativity of the constituent spectra is commonly used as a criterion to accomplish this resolution, but its application seldom leads to unique answers. Sometimes, the condition must be relaxed because no solution satisfying non-negativity exists. In these cases judgments must be made concerning which parts of the spectra will be allowed to go negative and by how much.The wavelength component vectorgramn (WCV) is presented here as a tool for assisting the experimenter in making these judgments. Even when non-negative resolutions exist, it may happen that resolutions with slight negative elements will more closely match the spectra of the pure constituents. The WCV can also be used as a tool for detecting these cases. The methodology is illustrated with real data from a two-component mixture.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cem.1180030210
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    Paper (German National Licenses)
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