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  • Atomic, Molecular and Optical Physics  (17)
  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of the geometric structures and energetic properties of anionic clusters. Agn- (n = 2 to 6) (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 743-753 
    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 systematic quantum-mechanical investigation of the stable geometries and some energetic characteristics of the anionic silver clusters up to the hexamer are performed by an all-electron spin-density approach with nonlocal corrections included. Calculated vertical detachment energies are in good agreement with the experimental ones without any scaling procedure. The fragmentation energy for the channel Agn- → Agn-1- + Ag shows very pronounced oscillations for even-odd n. The obtained stable geometries for Agn- (n = 2-4) are in agreement with previous calculations by Bauschlicher et al. [26,27]. To the contrary of the case of tetramers and pentamers we found that anionic and neutral hexamers have different stable geometries. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480866
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 421-421 
    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.560560428
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  • 3
    Electronic Resource
    Electronic Resource
    A theoretical study of the photochemistry of methylcopper hydride: II. Formation and stability of the HCuCH3 intermediate complex (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 577-585 
    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: Using computational SCF and MCSCF followed by extensive variational and perturbational CI calculations, we study the insertion routes of a copper atom into the carbon-hydrogen bond of a methane molecule. Here we show the importance of the initial reaction routes of the interaction for obtaining the final products of maximal probability. Because of the initial conditions of this reaction, our study shows that not all of the HCuCH3 intermediate complex dissociation channels in Part I can be easily reached. Another important result presented is the nonlinearity of the intermediate product HCuCH3. Finally, the results are discussed in light of low temperature matrix photoexcitation experiments and a comparison of this Cu—CH4 interaction with previous studies of the activation of the hydrogen molecule by copper is presented.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400851
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio studies on the Ziegler-Natta catalytic process (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 1047-1071 
    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 survey of the development of the application of quantum chemical techniques to Ziegler-Natta polymerization starting from the pioneering work of Clementi and co-workers is presented. In the latter, the role of the catalyst was elucidated, a feasible reaction pathway was proposed, and several properties of the catalyzed reaction (heats of formation, activation barriers, physisorption and chemisorption energies, etc.) were obtained without semiempirical approximations. Furthermore, a few proposals for enhancing catalytic activity for the oligomerization process proved to be of great practical value and led to several patents. This turns out to be a good example of the usefulness of the computational techniques to provide intense interactions between theoretical and applied chemistry.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420437
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical study of the interaction of Ga. Ga+, and Ga2+ with the hydrogen molecule (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 781-791 
    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 C2v, potential energy curves for the interaction of Ga, Ga+, and Ga2+ with the hydrogen molecule were calculated using the pseudopotential method of Durand et al. and triple-ζ gaussian basis sets. Electronic correlation has been taken into account by MRCI + MP2 calculations. We studied the 2B2(4p), 2A1(4p), 2A1(5s), and 2B2(5p) surfaces for the Ga + H2, the 1A1, 3B2, and 1B2 surfaces for Ga+ + H2 and the 2A1,(4s), 2B2, and 2A1(5s) surfaces for the Ga2+ + H2 reaction. We first analyzed the unrelaxed H2 approach to the metallic center, followed by the angle relaxation. The reactivity in all the interactions studied are analyzed with a model mechanism, previously proposed by us. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440869
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  • 6
    Electronic Resource
    Electronic Resource
    On the test of different atomic exchange functionals (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 307-316 
    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 yet unknown exchange-correlation energy functional and the lack of a systematic way to find such a functional has led to propose different expressions for exchange, on the one hand, and correlation on the other, by several authors. A common factor in the design of exchange functionals is to reproduce different kinds of energies rather than the important atomic shell structure. We present a strategy for testing the behavior of exchange functionals based on the reproduction of atomic shell structure. A variety of well-known exchange functionals are tested on He (closed shell), Li (open shell), and Be (closed subshell). Important differences are found among them. Finally, we propose an exchange energy functional that includes a Becke-88-type expression and, in addition, a nongradient correction term that leads to improved shell structure behavior. © 1995 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560415
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  • 7
    Electronic Resource
    Electronic Resource
    Nonadditive interactions and the relative stability of neutral and anionic silver clusters (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 237-243 
    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 discuss the physical nature of nonadditivity in many-particle systems and the methods of calculations of nonadditive contributions to the interaction energy. For neutral clusters, a closed recurrence formula which expresses the energy of m-body interactions through the energies of 2-, 3-, and (m - 1)-body ones is obtained. The general approach for calculation of the nonadditive contribution in the interaction energy of charged systems is developed. The comparative calculation of anionic and neutral silver clusters shows that the geometry of the most stable anionic clusters is established mainly by the additive forces. The stability of neutral silver clusters is determined by the competition of attractive additive forces and repulsive nonadditive ones. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550304
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  • 8
    Electronic Resource
    Electronic Resource
    Three-body potential energy terms for methane trimers (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 637-648 
    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: An SCF LCAO MO calculation on the methane-methane-methane system is presented, in order to analyze the deviation from pairwise additivity of the interaction energy. Three-body terms are shown to be remarkably similar to those of noble gas trimers both in magnitude and in their dependence on the geometrical arrangements of the three molecules.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190415
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  • 9
    Electronic Resource
    Electronic Resource
    Multibody analysis of potential energy surfaces for first- and second-row tetramers. II. The cases of O4 and S4 (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 521-533 
    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: Calculations on different geometries of O3, S3, O4, and S4 clusters show that oxygen and sulfur present quite different behavior as concerns cluster formation. O3 has a C2v, symmetry while S3 is equilateral D3h. O4 cannot form a structure with near-equal bond lengths while S3 can form several such structures, of which the ring structures are more stable than the chain or branched structures. A multibody analysis of the cluster energies gives a cogent rationale of these differences, showing for instance that large three-body nonadditive repulsions make O4 unstable, while three-body effects turn out to be attractive for S4.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260410
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  • 10
    Electronic Resource
    Electronic Resource
    Some theoretical studies on hydrogen molecule capture by platinum atoms (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 1181-1190 
    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: Pseudopotential SCF-LCAO-MO and variational and perturbative Cl calculations were carried out for H2 molecule capture by a single Pt atom with C2v symmetry. A pseudopotential for the platinum atom including relativistic effects was used. Singlet and triplet states of the Pt-H2 interaction having different representations of the mentioned C2v symmetry were studied. The triplet ground state of Pt leads to two A1 and B2 states in which the metal atom cannot capture H2; i.e., both have repulsive interaction energies. The electronic state responsible for the capture of H2 is the closed-shell, singlet A1 excited state. The equilibrium geometry of the system is reached with a broken H—H bond at a HPtH angle of about 100°. Additionally another shallower minimum for a singlet A1 linear structure is observed. Specific predictions for the thermal and photochemical Pt + H2 reactions that can be carried out under matrix isolation conditions are made.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290517
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