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  • Atomic, Molecular and Optical Physics  (11)
  • Configuration interaction  (1)
  • WO3  (1)
  • intensity  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Configuration interaction calculations on the propane radical cation, C3H 8 + (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 111-122 
    Details
    ISSN: 1432-2234
    Keywords: Propane cation ; Configuration interaction ; Hyperfine coupling constants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Proton isotropic hyperfine coupling constants have been calculated for three low-energy nuclear conformations on the ground state potential surface of the propane cation, using a multireference singles and doubles configuration interaction (MR-SDCI) wave function. The lowest point found on the potential surface hadC 2v symmetry and the electronic wave function at this point had2B2 symmetry. At this point, the largest isotropic coupling constant is calculated to be 88.6 G, which is in fair agreement with the experimental value of 98 G obtained in an SF6 matrix at 4 K. No support is found for a “long-bond” ground state of lower symmetry thanC 2v . AnotherC 2v minimum on the ground state potential energy surface was found at which the wave function had2 B 1 symmetry. At this point, two large coupling constants of 198 G and 35 G were calculated. AC 2v stationary point was also found on the ground state potential surface at which the wave function had2 A 1 symmetry. At this point, couplings of 86 G and 25 G were obtained. None of these agree closely with the other experimental result of couplings at both 100–110 G and 50–52.5 G which was obtained in freon matrices. It is suggested that the latter spectra might correspond to a dynamical average of two distorted2 A' states inC s symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114536
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  • 2
    Electronic Resource
    Electronic Resource
    Comparison of UHF and PHF methods for hyperfine structure calculations (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 97-107 
    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 validity of two models used in comparisons of the UHF and PHF methods in hyperfine structure calculations is investigated for the lowest 2P state of Li. An improved model for the angular splitting of the core orbitals is proposed and shown to give an accurate description of both the UHF and the PHF wave functions.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150110
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  • 3
    Electronic Resource
    Electronic Resource
    Understanding physical chemistry. By Arthur W. Adamson, Benjamin/Cummings, 1980. Price: $9.95 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 941-941 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210521
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  • 4
    Electronic Resource
    Electronic Resource
    SCF and MC-SCF Study of CO2 with bond angle variation (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 465-472 
    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: Multiconfiguration (MC) SCF calculations are reported for CO2 for bond angles between 60° and 180°. The ground state configuration is found to be …5a124b22∣b12∣a22 for small bending angles and …6a123b22∣b12∣a22 for large bending angles, the change in ground state character occurring at a bond angle of about 100°. The force constant for bending obtained from the MC-SCF function is about 8.0% lower than the corresponding SCF value, and in considerably better agreement with experiment.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230215
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  • 5
    Electronic Resource
    Electronic Resource
    Structure reports for 1988. Edited by G. Ferguson and J. Trotter, metals and inorganic compounds, Vol. 55A, Kluwer, Dordrecht, 1989 (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 647-647 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390410
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  • 6
    Electronic Resource
    Electronic Resource
    Hartree-Fock calculations on quartet s, p, d, and f states of boron iii (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 475-479 
    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: Hartree-Fock energies are reported for about 20 low-lying quartet states of B III. A comparison with experimental transition wavelengths shows that Hartree-Fock energies can be helpful to rule out erroneous assignments but that, in general, their accuracy is insufficient for definite confirmation of proposed assignments.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270412
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  • 7
    Electronic Resource
    Electronic Resource
    Radical ionic systems: Properties in condensed phases. Topics in Molecular Organization and Engineering, Vol. 6. Edited by A. Lund and M. Shiotani, Kluwer, Dordrecht, 1991 (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 437-437 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430311
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  • 8
    Electronic Resource
    Electronic Resource
    Semiempirical calculations of TiO2 (rutile) clusters (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 477-495 
    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 densities of states for small (TiO2)x-clusters, x = 1, 3, 6, 9, and 14, have been calculated by means of the INDO method. The shape of the valence bands' density of states (DOS) are discussed in terms of the distribution of coordination numbers. A one-slab cluster with uniform distribution of the coordination numbers was used to compare our calculations with experimental spectra. The photoelectric DOS and DOS for a cluster with an oxygen vacancy are in very good agreement with experimental findings for the TiO2 (001) surface. O1s core level shifts between a surfacelike and a bulklike oxygen atom have been estimated. It is concluded that the observed surface-bulk shift for the TiO2 (001) surface contains a substantial relaxation contribution. © 1992 John Wiley & Sons, Inc.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440408
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  • 9
    Electronic Resource
    Electronic Resource
    Theoretical study on solvation effects in chemical reactions: A vibrational coupling model (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 43 (1992), S. 449-461 
    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 vibrational coupling model to treat the solvation effects in chemical reaction rate calculations is proposed and applied to the intramolecular hydrogen transfer reaction CH3O· → ·CH2OH in the condensed phase. The effect of solvation is taken into account in two ways: (1) the solvent effect on the activation energy of the reaction is simulated by including 39 surrounding water molecules, represented by fractional charges at the assumed atomic positions, in the potential energy surface calculation; and (2) the vibrational couplings between the 10 nearest solvent molecules and the molecules constituting the reaction system are explicitly included in a vibrational frequency calculation. RRKM theory with Miller's tunneling correction included is employed to calculate the rate constants. The effect of solvation causes a significant change in the chemical reaction rate, mainly through a lowering of the activation energy. The vibrational coupling causes a slight increase of the rate constant in the tunneling region by perturbing the vibrational frequencies of the reactant and transition states, which appear in the rate-constant expression, but has little effect at higher temperatures.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560430402
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  • 10
    Electronic Resource
    Electronic Resource
    Core photoionization satellites in fullerence and related model systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 135-146 
    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 so-called shake-up satellites accompanying C1s photoionization in C60 have been studied theoretically by means of INDO/CI. It is found that the lowest shake-up satellites in C60 correspond to global charge-transfer excitions that move charge from the opposite side of the fullerence cage to the core-hole region, whereas higher-energy satellites tend to move charge from regions nearer to the core hole. Analogies are drawn, with, on the one hand, smaller model molecules such as napthalene and acenaphtylene and, on the other hand, infinite systems such as graphite. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520114
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