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  • American Institute of Physics (AIP)  (235)
  • 1985-1989  (235)
  • 1
    Electronic Resource
    Electronic Resource
    Erratum: Pair potentials for the interaction energy of Li+, Na+, K+, and NH+4 with organic molecules [J. Chem. Phys. 87, 493 (1987)] (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 1477-1477 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454774
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  • 2
    Electronic Resource
    Electronic Resource
    Pair potentials for the interaction energy of Li+, Na+, K+, and NH+4 with organic molecules (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 493-501 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Interaction energies of K+ and NH+4 with the model ligands methyl-propyl-ether, N-ethyl-N-methyl-acetamide, 1,2-dimethoxy-ethane, 2-methoxy-N,N-dimethyl-ethylamine, and ethyl-propionate were determined by performing ab initio SCF-LCAO-MO calculations for about 1000 complex structures. Atom pair potentials were obtained by fitting the calculated interaction energies with an analytical potential. Both the form of the analytical potential and the assignment of atoms to classes, i.e., in groups having the same atom pair potential values, were amended relative to earlier contributions. Previously determined Li+ and Na+ interaction energies were fitted into a consistent form of analytical potential and classification. The pair potentials obtained were applied for the calculation of interaction energies between the ions and 18-crown-6 and the results were compared with corresponding ab initio calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453595
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  • 3
    Electronic Resource
    Electronic Resource
    Comment on "A theoretical study of the dissociation energy of BH using quadratic configuration interaction'' (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4425-4426 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dissociation energy of boron hydride has been calculated ab initio using a very accurate theoretical model, with an expected accuracy of ±0.2 kcal mol−1. The values of 85.7 and 82.4 kcal mol−1 for De and D0, respectively, confirm the conclusion of Curtiss and Pople [J. Chem. Phys. 90, 2522 (1989)], that the predissociation limit of 82.6±0.4 kcal mol−1 might be close to the actual dissociation energy, and that an earlier proposed De of 78.9 kcal mol−1 is in error.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456778
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  • 4
    Electronic Resource
    Electronic Resource
    Fourier transform spectroscopy of the 1 3Σ+g–a 3Σ+u transition of the 6Li2 molecule (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 6036-6041 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 1 3Σ+g–a 3Σ+u transition of 6Li2 has been observed via collisionally induced fluorescence, excited by visible lines of an argon-ion laser and detected at high resolution with a Fourier–transform spectrometer in the 8200–10 100 cm−1 region. By combining the results with previously obtained data on 7Li2 [F. Martin, R. Bacis, J. Vergès, C. Linton, G. Bujin, C. H. Cheng, and E. Stad, Spectrochim. Acta Part A 44, 1369 (1988)], an accerate, isotopically consistent description of both states has been obtained for 1≤v'≤7 and 0≤v‘≤7. Equilibrium constants, Rydberg-Klein-Rees potential curves, and dissociation energies have been determined and found to be in good agreement with ab initio calculations. From the analysis, the following positions and dissociation energies of the two states were found. For 1 3Σ+g, Te (cm−1) is 16 328.8(1.7) and De (cm−1) is 7091.6(1.2). For a 3Σ+u, Te (cm−1) is 8183.8(1.5) and De (cm−1) is 333(1).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457421
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  • 5
    Electronic Resource
    Electronic Resource
    Inertial effects in butane stochastic dynamics (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 211-218 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The range of validity of diffusive algorithms is studied by comparing the isomerization rates and rotational reorientation times from a series of Langevin dynamics trajectories of butane with the results of a Brownian dynamics (diffusive) trajectory, as well as with analytic approximations. It is found that inertial effects may be ignored for rotation at most liquid densities and contribute approximately 10% to the isomerization rate at water viscosities. For neat butane, or other short-chain alkane solvents at room temperature, the effect of inertial terms on isomerization rates is significant.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457508
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  • 6
    Electronic Resource
    Electronic Resource
    Photoionization spectra of cesium and cesium oxide clusters (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 2979-2991 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Cesium and cesium oxide clusters have been ionized in a one-photon process by means of a tunable cw dye laser and detected in a mass spectrometer. Mass spectra obtained using different photon energies and photoionization spectra of 7 metal and 86 oxidized metal clusters (in a mass range from 1 to 2024 amu and a maximum energy of 3.1 eV) are presented. Vertical ionization potentials were determined from the spectra. The interpretation of the ionization threshold is given in terms of the displaced harmonic oscillator model which leads to a relation between adiabatic and vertical ionization potentials (IP). The ionization energies of cesium clusters Csn decrease with cluster size. An unusually low IP was observed for the enneamer Cs9 and for the cesium monoxide Cs11O. With increasing oxidation of the cesium metal clusters the IP decreases (suboxides) reaches a minimum at Cs(Cs2O)n and then increases (superoxides).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455899
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  • 7
    Electronic Resource
    Electronic Resource
    C5 molecule: Structure and infrared frequencies (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 595-596 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456458
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  • 8
    Electronic Resource
    Electronic Resource
    Ab initio force field for the planar vibrations of benzene (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4235-4245 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical force field for in-plane vibrations of benzene has been determined from ab initio calculations at both the Hartree–Fock level with 4-21G, 6-31G, and 6-31G* basis sets and the MP2 level with 4-21G and 6-31G basis sets. The average error of the calculated frequencies at the MP2 level is between 2% and 3%. The reliability of the force field and vibrational frequency predictions of the calculations are analyzed. All diagonal stretching force constants obtained at the MP2 level are in quantitative agreement with Ozkabak–Goodman experimental force field, while the diagonal force constants involving ring deformation and CH rock are somewhat overestimated by the theory. Most of the off-diagonal force constants agree with the Ozkabak–Goodman results in sign but there are some significant quantitative differences in magnitude. Comparisons are made with other force fields, including results obtained by scaling ab initio calculations or introducing modified Hamiltonians. A simple extrapolation method for introducing correlation corrections into Hartree–Fock force constants gives excellent results for benzene.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454808
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  • 9
    Electronic Resource
    Electronic Resource
    A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5777-5786 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An efficient method is presented for evaluating two-electron Cartesian Gaussian integrals, and their first derivatives with respect to nuclear coordinates. It is based on the recurrence relation (RR) of Obara and Saika [J. Chem. Phys. 84, 3963 (1986)], and an additional new RR, which are combined together in a general algorithm applicable to any angular momenta. This algorithm exploits the fact that the new RR can be applied outside contraction loops. It is shown, by floating point operation counts and comparative timings, to be generally superior to existing methods, particularly for basis sets containing d functions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455553
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  • 10
    Electronic Resource
    Electronic Resource
    Infrared-multiphoton excitation and wave packet motion of the harmonic and anharmonic oscillators: Exact solutions and quasiresonant approximation (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 6320-6327 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The motion of the probability density of the harmonic and anharmonic quantum oscillators under IR-multiphoton excitation with a classical laser field is studied both by means of exact solutions and in the quasiresonant and Floquet approximations. The validity of the quasiresonant approximation has been studied for the first time in an infinite level problem (harmonic oscillator) without truncation. Different régimes of quasiclassical motion of the harmonic and anharmonic oscillator and nonclassical spreading of the probability density with regular and irregular dynamics are identified.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456348
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