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  • 1
    Electronic Resource
    Electronic Resource
    A NATURAL RESOURCE EVALUATION OF ERTS-1 IMAGERY OF THE CENTRAL AFAR REGION IN ETHIOPIA (1974)
    Oxford, UK : Blackwell Publishing Ltd
    The @photogrammetric record 8 (1974), S. 0 
    Details
    ISSN: 1477-9730
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Architecture, Civil Engineering, Surveying
    Notes: System corrected multispectral imagery of the Central Afar region in Ethiopia provided by the ERTS-1 satellite was evaluated for the purposes of natural resource inventory under the headings of geology, vegetation, soils and land use. The methods and results of image interpretation are discussed in detail and the following general conclusions may be drawn. The ERTS-1 imagery provides a synoptic view of the region that is very nearly orthographic. A colour composite print of multispectral bands 4, 5 and 7 is superior to any of the individual black and white bands for natural resource interpretation. Exploratory soil, vegetation and land use maps and reconnaissance geological maps can be constructed rapidly. The small percentage of forest and agricultural land in this particular area enhances the geological value of the image. Satellite imagery is a valuable addition to the more conventional forms of aerial photography for agricultural studies provided that the study area covers at least 10 000 km2. Ground control was acquired between October 1972 and May 1973.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1477-9730.1974.tb01227.x
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular states of atoms. I. Orbital energy parameters (1981)
    Springer
    Theoretical chemistry accounts 60 (1981), S. 173-183 
    Details
    ISSN: 1432-2234
    Keywords: Atomic orbital parameters ; Valence state ; kinetic energy ; Virial theorem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Atomic valence state energies are analyzed to obtain values of orbital energy parameters that may be used in semiempirical molecular orbital calculations. Difficulty in defining the interaction between orbitals with non-integer electron populations is systematically avoided by distinguishing between a valence state and a “molecular state” of an atom, only the latter state having non-integer spin paired orbital occupancy. Application of the virial theorem to the molecular state enables a value for the orbital kinetic energy to be obtained from the valence state orbital energy parameters once an arbitrary configuration is defined as reference. The orbitals then are eigenfunctions of the atomic Fock operator for that reference molecular state and, with their energy parameters, may be employed as a fixed basis set for molecular orbital calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550334
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular states of atoms. II (1986)
    Springer
    Theoretical chemistry accounts 70 (1986), S. 133-141 
    Details
    ISSN: 1432-2234
    Keywords: Atomic orbital ; Valence state ; Kinetic energy ; Radialnode ; Gaussian type orbital ; Pseudopotential
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Orbital energy parameters, previously obtained from atomic valence state energies, are used in calculating approximate wave functions for their orbitals. The radial factors of these wave functions are expressed as linear combinations of three Gaussian type orbitals with selected exponents, the coefficients being determined by normalisation and reproduction of the kinetic energy and interelectron repulsion parameters. Wave functions of universal form are obtained for the non-transition elements up to xenon. Each calculated s orbital wave function (except 1s) has a radial node, as is appropriate if there is a p orbital in the same shell with none.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00532211
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  • 4
    Electronic Resource
    Electronic Resource
    Measured and calculated double-ionization energies of 2-haloethanolsIn recognition of the outstanding service of John Holmes to the mass spectrometry community during his 15 years as Editor of Organic Mass Spectrometry. (1993)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 28 (1993), S. 1144-1147 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Double-charge-transfer spectroscopy was used to measure the double-ionization energies of the 2-haloethanols FCH2CH2OH, ClCH2CH2OH, BrCH2CH2OH and ICH2CH2OH; the values obtained were 30.1 ± 0.5, 28.1 ± 0.5, 27.6 ± 0.5 and 26.9 ± 0.5 eV, respectively. In addition, the energies were calculated using ab initio methods and the GAUSSIAN 90 program package. The measured and calculated values for FCH2CH2OH are in agreement, but for the three other molecules the calculated values are significantly lower than those measured. The discrepancies in the calculations are due mainly to the underestimation of correlation energies by the appropriate MP2 method, which becomes progressively worse with increasing number of electrons in the system.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210281027
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  • 5
    Electronic Resource
    Electronic Resource
    Atomic calculation of photoionization cross-sections and asymmetry parameters J.-J. YEH, Published by Gordon and Breach, Langhorne PA, 1993 ISBN 2-88124-585-4 Price $125 (*$65), £82 (*£42), ECU 104 (*ECU 54) (*Special price for individuals who order direct from the publisher) (1994)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 8 (1994), S. 579-579 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290080716
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  • 6
    Electronic Resource
    Electronic Resource
    A comparative study of theoretical methods for the analysis of high-resolution double-charge-transfer spectra, applied to the ethene molecule (1993)
    New York, NY : Wiley-Blackwell
    Rapid Communications in Mass Spectrometry 7 (1993), S. 552-554 
    Details
    ISSN: 0951-4198
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Physics
    Notes: The low-energy electronic states of the ethene dication are investigated theoretically, a comparison being made between the predictions of the ab initio ADC(2) Green's function method and of the recently developed semi-empirical MSXα method. Both methods provide a consistent unambiguous analysis of the closely-spaced peak structure recently observed in a high-resolution double-charge-transfer spectrum for the ethene molecule.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/rcm.1290070630
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  • 7
    Electronic Resource
    Electronic Resource
    Doubly charged positive ions of chromium hexacarbonyl and molybdenum hexacarbonyl: Calculated and measured electronic-state energies (1995)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 30 (1995), S. 601-607 
    Details
    ISSN: 1076-5174
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Double-charge-transfer spectroscopy was used to measure the double-ionization energies of chromium hexacarbonyl and molybdenum hexacarbonyl molecules to triplet electronic states of the corresponding dications. The spectra were interpreted using data calculated using a modified MSXα method. The measured double-ionization energy to the ground triplet state is 22.8 ± 0.5 eV for Cr(CO)6 and 22.4 ± 0.5 eV for Mo(CO)6; both values match, within experimental error, an earlier measurement of 22.8 ± 0.5 eV for W(CO)6. The spectra for the three hexacarbonyls are remarkably similar, probably reflecting that the electronic structures of the three molecules are almost identical in the valence region. The similarity is reflected in the calculated data; the Coulomb repulsions between the two positive holes which characterize the dictations' states are 4.54, 4.44 and 4.45 eV for Cr(CO)62+, Mo(CO)62+ and W(CO)62+, respectively. These values correspond to the repulsive energy for two single charges separated by just over 3 Å, this separation being consistent with the size of the molecules.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jms.1190300411
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  • 8
    Electronic Resource
    Electronic Resource
    Experimentally determined and calculated values of the energies required to form doubly charged ions of the bromomethanes CH3Br, CH2Br2 and CHBr3 (1990)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 25 (1990), S. 375-380 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two experimental techniques were used to determine the double ionization energies of CH3Br, CH2Br2 and CHBr3. In one, these energies were measured directly by double-charge-transfer spectroscopy. In the other, charge stripping of [CH3Br]+, [CH2Br2]+ and [CHBr3]+ ions was investigated and the ionization energies of the singly charged ions were measured. The double ionization energies of the molecules obtained by adding known single ionization energies of the molecules to the single ionization energies of the ions were in good agreement with those determined by double-charge-transfer spectroscopy. The relevant mean values from the two techniques were 28.9 ± 0.5, 27.5 ± 0.5 and 29.1 ± 0.5 eV for the double ionization energy of CH3Br, CH2Br2 and CHBr3, respectively. The results of ab initio calculations using second-order Møller-Plesset perturbation theory were in good agreement with the observed double ionization energies; they were consistently slightly lower than the experimental values.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210250706
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  • 9
    Electronic Resource
    Electronic Resource
    Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 265-268 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Explicit functional forms for both the two-electron Coulomb integral, (aa∣bb), and the one-center core-orbital integrals, ZA-1 (aa∣ZA), are derived which permit the penetration integrals to be fully derived and calculated. With these forms the 3Σu+ of the H2 molecule is unstable. These forms are generalized so that they are suitable for optimizing semiempirical predictions of experimental one-electron properties.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030219
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