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  • Atomic, Molecular and Optical Physics  (5)
  • Stripping voltammetry  (2)
  • Wiley-Blackwell  (7)
  • 1
    Electronic Resource
    Electronic Resource
    Vibrational-rotational levels of diatomic RKR potentials (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 677-686 
    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: The vibration-rotation levels for the diatomic RKR potential curve are solved using both perturbational and variational approaches. To obtain any-order correction of the energy from unperturbed parameters, an iterative scheme is formulated in the hypervirial framework. Variational calculations are carried out upon a rotationless Morse oscillator basis set and using a transformation technique to treat the effective potential energy function. Numerical results for the RbH X 1Σ+ state are obtained. The accuracy of the energy levels is tested by solving the Schrödinger equation by a numerical procedure.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250406
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  • 2
    Electronic Resource
    Electronic Resource
    Energy levels for perturbed Morse oscillators (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 931-942 
    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: The energy levels and perturbation expansions for the expectation values of arbitrary powers of position for a perturbed Morse oscillator are obtained by application of the hypervirial and Hellmann-Feynman theorems, solely in terms of the unperturbed energy. We obtain expressions for the first-order corrections for (1 - e-aq )m for 4 ≤ m ≤ 8 and the expressions to second and third order for the quartic perturbation. A numerical application to the CO molecule is made.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170508
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  • 3
    Electronic Resource
    Electronic Resource
    Perturbation for a rigid rotator in an electric field (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1263-1270 
    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: The behavior of a rigid rotor perturbed by an electric field is studied. An hypervirial calculation, to obtain the perturbation series without calculation of the perturbed wavefunctions, is used to determine the Stark-shifted eigenvalues. A numerical estimation of the m equals; 0 → m = 1 transition for the lowest vibrational state (v = 0) and the first rotational state (J = 1) for the HF and DF molecules using Padé approximants is made.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220609
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  • 4
    Electronic Resource
    Electronic Resource
    Ladder operators for central potential wave functions from the algebraic representation of orthogonal polynomials (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 155-164 
    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: A general algebraic procedure that yields to raising and lowering operators for the solutions of second-order differential equations is presented. The method is illustrated by applying it to the differential equations of Hermite and Laguerre polynomials. Taking advantage of the algebraic representation of these polynomials, the ladder operators for harmonic oscillator and hydrogen atom wavefunctions are straightforwardly deduced without resorting to specialized factorizations. The proposed algebraic approach can be extended to the determination of new sets of ladder operators that could be used in the calculation of matrix elements in specific applications.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400818
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  • 5
    Electronic Resource
    Electronic Resource
    A high-speed computerized polarographic system for cathodic stripping voltammetry in seawater (1994)
    Weinheim : Wiley-Blackwell
    Electroanalysis 6 (1994), S. 1141-1146 
    Details
    ISSN: 1040-0397
    Keywords: Stripping voltammetry ; Computer control ; Seawater ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A low-cost computer-controlled high-speed polarographic system has been devised to determine heavy metals in seawater using adsorptive stripping voltammetry. The system consists of a potentiostat that has been developed in our Department, a 303A PAR polarographic cell, a personal computer with an I/O digital board PIO-96, and a hp7440 plotter. The potentiostat operates between -2.5 and +2.5 V, with a multirange selection current between ±100 nA and ±1000 μA. There are various outlet channels with different time constants and noise levels. The quickest channel can detect processes in a 10 μs range with a noise level of ±4 nA (seawater matrix), while for a range of 30 ms, the noise is ±100 pA. The software controls different signal patterns, techniques, and a complete set of operations and has been developed in the C language to accelerate the data acquisition. The system has been successfully applied to high-speed cathodic stripping voltammetry (HSCSV) on seawater samples, showing promising results in that there is an increase in the sensitivity over standard methods in the presence of oxygen and in stirred solutions. The analysis time can be reduced significantly at a high speed, and also, determinations aboard a ship are improved.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elan.1140061138
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  • 6
    Electronic Resource
    Electronic Resource
    High-Performance adsorptive cathodic stripping voltammetry of nickel and cobalt in seawater (1994)
    Weinheim : Wiley-Blackwell
    Electroanalysis 6 (1994), S. 1069-1076 
    Details
    ISSN: 1040-0397
    Keywords: Nickel ; Cobalt ; Stripping voltammetry ; Seawater ; Staircase modulation ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The voltammetric determination of trace metals in seawater suffers from the interference of dissolved oxygen and engine vibrations onboard ship. It is here attempted to overcome these interferences using a high-frequency (1 to 20 kHz) staircase modulation during the voltammetric scan (high-performance adsorptive cathodic stripping voltammetry, HPACSV). Comparative experiments using the square-wave modulation showed that this modulation was not effective at such a high frequency. A comparison between various complexing agents (DMG and nioxime) and pH buffers (HEPES/NH4OH, borate/NaOH, and TEA/NH4OH) showed that the determination of nickel and cobalt was similarly improved by the high-speed potential scan in all conditions. Fast potential scans cause a large increase of the peak area and peak heights using staircase modulation. The peaks are wider, and the peak potentials are shifted toward negative values due to the ohmic drop, but the analytical determination is not disturbed. Optimal sensitivity for the determination of cobalt and nickel in seawater was obtained using TEA buffer and DMG as the adsorptive ligand. The nioxime wave was found to interfere in the cobalt peak at high scan rates so that this ligand is not recommended for HPACSV. Comparative tests showed that the sensitivity for nickel and cobalt determinations was highly improved by the fast scan rates. Furthermore, the reduction current of dissolved oxygen was partially masked so that measurements could be taken without a previous purge of the sample. Finally, the scans were insensitive to the solution turbulence so measurements could be readily carried out onboard of an oceanographic vessel or without switching off the stirrer. Low levels of nickel (2 nM) could be determined in seawater by using a deposition time of 20 seconds and of 120 seconds for 0.05 nM cobalt from turbulent and unpurged solutions. A fast determination method for labile nickel and cobalt is proposed.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/elan.1140061126
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  • 7
    Electronic Resource
    Electronic Resource
    Improved recursion formulas for the calculation of two-center central potential integrals (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 339-347 
    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: A commutator algebra procedure is used to get improved recurrence relations for the calculation of any f(r) off-diagonal two-center matrix elements in the general case of displaced arbitrary central potential wave functions. As expected, the proposed formulas reduce properly to the generalized recursion equations for the calculation of one-center integrals. Besides, when f(r) = rk, one obtains the equivalent of the Kramer rule for two-center multipolar matrix elements for arbitrary potentials, and when f(r) is constant, the Wu formula (for the calculation of Franck-Condon factors) is ameliorated in the sense that the new relation not necessarily considers equal mass. Furthermore, all diagonal matrix elements as well as all off-diagonal integrals between nondisplaced potentials appear, in our treatment, as particular cases in good agreement with already published results. As a useful application, the corresponding recurrence relations for the calculation of one-center hydrogenic matrix elements and two-center Kratzer potential integrals are given as examples. However, our approach is general and can be easily extended to obtain recursion formulae for other potential wave functions. © 1995 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560838
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