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  • 1
    Electronic Resource
    Electronic Resource
    Vibrational matrix elements of the quadrupole moment functions of H2, N2 and COResearch supported in part by the National Science Foundation under grant number NSF-GP-28684. (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 975-988 
    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 quadrupole moment functions (molecular quadrupole moment versus internuclear distance) have been determined by quantum mechanical calculations for H2 (by Kolos and Wolniewicz), N2 (by Wahl and Nesbet), and CO (by Nesbet). These functions are used with numerical vibrational wave functions to compute matrix elements which are useful for calculations of scattering cross sections, energy transfer rates and excitation probabilities, and infrared intensities of forbidden bands.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560060515
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  • 2
    Electronic Resource
    Electronic Resource
    Thermal and state-selected rate constant calculations for O(3p) + H2 → OH + H and isotopic analogs (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1463-1482 
    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: We present a new parametrization (based on ab initio calculations) of the bending potentials for the two lowest potential energy surfaces of the reaction O(3P) + H2, and we use it for rate constant calculations by variational transition-state theory with multidimensional semiclassical tunneling corrections. We present results for the temperature range 250-2400 K for both the rate constants and the intermolecular kinetic isotope effects for the reactions of O(3P) with D2 and HD. In general, the calculated rate constants for the thermal reactions are in excellent agreement with available experiments. We also calculate the enhancement effect for exciting H2 to the first excited vibrational state. The calculations also provide information on which aspects of the potential energy surfaces are important for determining the predicted rate constants.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290538
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio Hartree-Fock calculations of electronic wave functions for the c 3πu state of H2 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1175-1182 
    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: Theoretical electronic wave functions, potential curves, and expectation values of some one-electron properties are given for the c3IIu state of the hydrogen molecule. The calculations are carried out by the matrix Hartree-Fock method and use a 2-center basis of Slater-type orbitals. A total energy of -0.7292 a.u. is obtained in the best calculation. Our potential curve is reasonably consistent with that calculated by Browne, but we have examined the region of small internuclear distances (those at and below Re for the ground state) more extensively than any previous calculation. At R ≦ 1.6 a.u. our calculated potential curve is in excellent agreement with experiment.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070612
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  • 4
    Electronic Resource
    Electronic Resource
    Application of the configuration-interaction method and the random phase approximation to the Ab Initio calculation of electronic excitation energies of H2o (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 807-817 
    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: By performing calculations on H2 O similar to the calculations of Dunning and McKoy on C2H4 and HCHO [1a], it is shown that the singlet excited states of the water molecule cannot be adequately represented by an ab initio calculation (no semiempirical elements) using a valence-like basis set (either minimum basis or double zeta) of Slater-type orbitals. The triplets which are the lowest states of their symmetry appear to be described more accurately than the other states, and the lowest four triplet excitation energies are calculated to be 8.1, 8.4, 9.5, and 10.3 eV. The implications for the applicability of simple molecular orbital theory of the type commonly applied are discussed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070416
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  • 5
    Electronic Resource
    Electronic Resource
    Dynamics calculations of kinetic isotope effects for the reactions of muonium atoms with F2 and Cl2 (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 495-506 
    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: Variational transition state theory with semiclassical ground-state transmission coefficients is applied to calculate reaction rate constants, activation energies, and kinetic isotope effects for the protium (H) and muonium (Mu) cases of H + F2 → HF + F and H + Cl2 → HCl + Cl. We examine four potential energy surfaces for H + F2 and two for H + Cl2. For H + F2 there is an unresolved difference between the available experiments; the calculations are consistent with the Mu experiments of Fleming and coworkers and with the H experiment of Albright et al. but not with the H experiment of Homann et al. For H + Cl2 the calculations based on the surface of Polanyi and coworkers are in good agreement with experiment, but those based on the surface of Last and Baer are not. For both reactions the Mu rate constants and the kinetic isotope effects are greatly enhanced by tunneling.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300743
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  • 6
    Electronic Resource
    Electronic Resource
    Reaction rates for O + HD → OH + D and O + HD → OD + H (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 17-31 
    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: We have calculated reaction rates for the reactions O + HD → OH + D and O + DH → OD + H using improved canonical variational transition state theory and least-action ground-state transmission coefficients with an ab initio potential energy surface. The kinetic isotope effects are in good agreement with experiment. The optimized tunneling paths and properties of the variational transition states and the rate enhancement for vibrationally excited reactants are also presented and compared with those for the isotopically unsubstituted reaction O + H2 → OH + H. The thermal reactions at low and room temperature are predicted to occur by tunneling at extended configurations, i.e., to initiate early on the reaction path and to avoid the saddle point regions. Tunneling also dominates the low and room temperature reactions for excited vibrational states, but in these cases the results are not as sensitive to the nature of the tunneling path. Overbarrier mechanisms dominate for both thermal and excited-vibrational state reactions for T 〉 600 K. For the excited-state reaction (with initial vibrational quantum number n 〉 0) a transition state switch occurs for T 〉 1000 K for the O + HD(n = 1) → OD + H case and for T 〉 1500 K for the O + DH(n = 1) → OD + H reaction, and this may be a general phenomenon for excited-state reactions at higher temperature. In the present case the switch occurs from an early variational transition state where the vibrationally adiabatic approximation is expected to be valid to a tighter variational transition state where nonadiabatic effects are probably important and should be included.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310104
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  • 7
    Electronic Resource
    Electronic Resource
    Correlation balance in basis sets for electronic structure calculations (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 81-90 
    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 balanced addition of polarization functions to the 6-31G and 6-311G basis sets for correlated wave functions is evaluated using bond energy predictions at the MP2 and full MP4 levels as a measure of correlation-balanced basis sets. The homolytic dissociations of the XH bonds in H2, CH4, NH3, H2O, and HF and the XY bonds in C2H6, NH2NH2, HOOH, and CH3OH are used as the basis for the evaluation. It is found that correlation balance is achieved for HH, XH, and XY bonds, particularly at the MP2 level, only if at least as many polarization sets, and sometimes more, are added to the hydrogens as are added to the heavy atoms.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310110
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  • 8
    Electronic Resource
    Electronic Resource
    PM3-SM3: A general parameterization for including aqueous solvation effects in the PM3 molecular orbital model (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 1089-1097 
    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: Our recently proposed scheme for including aqueous solvation free energies in parameterized NDDO SCF models is extended to the Parameterized Model 3 semiempirical Hamiltonian. The solvation model takes accurate account of the hydrophobic effect for hydrocarbons, as well as electric polarization of the solvent, the free energy of cavitation, and dispersion interactions. Eight heteroatoms are included (along with H and C), and the new model is parameterized accurately for the water molecule itself, which allows meaningful treatments of specifically hydrogen bonded water molecules. The unphysical partial charges on nitrogen atoms predicted by the Parameterized Model 3 Hamiltonian limit the accuracy of the predicted solvation energies for some compounds containing nitrogen, but the model may be very useful for other systems, especially those for which PM3 is preferred over AM1 for the solute properties of the particular system under study. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130907
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  • 9
    Electronic Resource
    Electronic Resource
    A simple approximation for the vibrational partition function of a hindered internal rotation (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 266-270 
    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: A simple formula is presented for calculating the approximate partition function of a hindered internal rotational mode of a polyatomic molecule. The formula gives useful accuracy over the whole range from harmonic oscillator to hindered rotator to free rotator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120217
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  • 10
    Electronic Resource
    Electronic Resource
    Partial widths of feshbach funnel resonances in the Na(3p) · H2 exciplex (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 621-632 
    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: We have located five zero-angular-momentum resonance states in the funnel associated with the lowest conical intersection of the Na (3p) · H2 exciplex, and we have characterized the four narrowest of these in terms of total and partial widths. The resonant contributions of the metastable states to state-to-state energy transfer greatly exceed the background contributions. © 1993 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480856
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