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  • 1
    Electronic Resource
    Electronic Resource
    Vibrational Stark effect and vibrational static electric properties of N2O (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 9-15 
    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 vibrational Stark effect together with nuclear relaxation and vibrational contributions to the static molecular electric properties of the N2O molecule are computed using ab initio molecular orbital thoery. Contributions to the molecular properties are computed by finite-difference techniques involving the energy vs. the uniform electric-field strength. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520103
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  • 2
    Electronic Resource
    Electronic Resource
    Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 47 (1993), S. 307-317 
    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: This contribution analyzes the changes in the intrinsic reaction coordinate (IRC) and in the potential energy profiles (PEP) caused by application of a uniform electric field evaluated using standard ab initio MO methods. Two typical organic processes have been studied, namely, the Friedel-Crafts and the Walden inversion reactions, which are modeled by suitable simple systems. The results for the Walden inversion reaction show that the IRC for the field-free and that for perturbed processes are almost coincident; in this case, using the field-free IRC to compute the perturbed energy profile is a very good approximation. On the contrary, for the Friedel-Crafts model reaction, the two IRCs differ slightly, so the energy profiles using the perturbed and the unperturbed IRCs are somewhat different. © 1993 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560470404
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  • 3
    Electronic Resource
    Electronic Resource
    Valence-bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 887-895 
    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: Valence-bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one- and two-electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440516
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  • 4
    Electronic Resource
    Electronic Resource
    Analysis in terms of valence-bond structures of environmental effects on the electronic structure of moleculesA contribution from the “Grup de Química Quàmtica de l'Institut d'Estudis Catalans.” (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 511-525 
    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: Environmental effects on the electronic structure of molecules caused by external perturbations are studied by means of an expansion of molecular orbital wave functions into valence-bond (VB) wave functions. Applications are carried out to the π system of butadiene, hydroxyethylene, acrolein, and carbonyl oxide and also to the full electronic system of water. The external perturbations considered are uniform electric fields, nonuniform electric fields, and reaction fields created by solvents. A different behavior is found between nonpolar and polar species in the presence of solvents. Some consequences on the behavior of molecules under the influence of the different electric fields are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400407
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  • 5
    Electronic Resource
    Electronic Resource
    The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 361-372 
    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: Exact quantum molecular overlaplike and Coulomb-like self-similarity measures are studied in a selected series of molecules with the same number of electrons. It is found that quantum molecular overlap self-similarity measures can be used to estimate the concentration of electronic charge in molecules. A good linear relationship between the overlap self-similarity measure and the volume is found for molecules with the same number of electrons when the atoms of the systems being compared belong to the same row of the periodic table. Finally, an upper bound for the quantum molecular overlap self-similarity measure of molecules with a number of electrons up to 54 is given from the atomic quantum self-similarity measures obtained using Slater-type functions. © 1996 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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