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  • 1
    Electronic Resource
    Electronic Resource
    Thermally activated electron capture by mobile protons in SiO2 thin films (1998)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 72 (1998), S. 28-30 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The annihilation of mobile protons in thin SiO2 films by capture of ultraviolet-excited electrons has been analyzed for temperatures between 77 and 500 K. We observe a strong increase in proton annihilation with increasing temperature, and derive an activation energy for electron capture of about 0.2 eV. Based on quantum chemical [(OH)3Si]2(Single Bond)O(Single Bond)H+ cluster calculations, we suggest photoexcitation of electrons from excited vibrational states of the ground electronic (valence band) state to a nearby excited electronic (SiO2 gap) state. It is argued that the latter excitation can result in H0 formation at elevated temperatures. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.121447
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  • 2
    Electronic Resource
    Electronic Resource
    Semidiffuse states of diatomic molecules: Configuration interaction studies of the lowest 2Σ+ and 2Δ states of NS, SiF, and CCl (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 755-766 
    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: It has been shown by ab initio configuration-interaction methods that the lowest 2Σ+ states of NS and SiF are ‘semidiffuse’ states, like the B 2Σ+ state of PO. The lowest 2Σ+ state of CCl also appears to be semidiffuse, although here the situation is not so clear. Semidiffuse states require diffuse orbitals in the wavefunction, but they are not Rydberg states. The second 2Σ+ state of each molecule is shown to be the lowest ns Rydberg state, whereas the third 2Σ+ state is a valence state for NS and CCl, and a 4po Rydberg state for SiF. The lowest 2δ state of each molecule derives from the 7σ → 3π valence configuration. Comparison with available experimental information shows, in general, good agreement.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290415
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  • 3
    Electronic Resource
    Electronic Resource
    Semidiffuse states of diatomic molecules: Configuration interaction studies of the lowest 2∑+ and 2Δ states of NS, SiF, and CCI (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 449-449 
    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.560300313
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  • 4
    Electronic Resource
    Electronic Resource
    The hyperfine coupling constants of 19F-2: An ab initio MRD-CI basis set study (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 255-263 
    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 isotropic (aiso) and dipolar (Adip) hyperfine coupling constants of 19F2- were obtained from MRD-CI wave functions using a variety of basis sets. In series I, increasing numbers of d functions were added to a 5s4p contracted Huzinaga/Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. CI parameters (selection thresholds and the number of reference configurations) were also varied. A study of the R dependence of aiso and Adip was performed. The best values obtained at Re are 260 G for aiso and 308 G for Adip, compared with experimental values of about 280 G for aiso and 320 G for Adip.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360309
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio MO calculations of hyperfine coupling constants. A basis set study for 19F, 35Cl, 19F2-, and 35Cl2- (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 265-275 
    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: Hyperfine coupling constants (HFCC) of the 19F and 35Cl atoms and the 19F2- and 35Cl2- radical anions have been calculated by the unrestricted Hartree-Fock (UHF) method using polarization and diffuse functions with contracted double-zeta as well as uncontracted basis sets. The Adip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS aN of 19F, 19F2-, and 35Cl2- show strong dependence on d functions and the state of contraction of the s, p set. Spin-projected UHF wave functions lead to better agreement with experiment.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360310
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  • 6
    Electronic Resource
    Electronic Resource
    Frequency dependent nonlinear optical properties of molecules: Formulation and implementation in the HONDO program (1991)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 12 (1991), S. 487-504 
    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: This article summarizes the detailed equations for the time-dependent Hartree-Fock treatment of nonlinear properties for perturbations made up of a static electric field and an oscillating field. Explicit expressions for all nonlinear processes up to third order are obtained in terms of the density matrices at the same order. For processes at second and third order in perturbation, expressions in terms of lower order quantities are also obtained by applying the (2n + 1) theorem of perturbation theory. The corresponding computer implementation in the HONDO program is described.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540120409
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