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  • 1
    Electronic Resource
    Electronic Resource
    A Discharge Flow-Photoionization Mass Spectrometric Study of the NO3(2A2') Radical: Photoionization Spectrum, Adiabatic Ionization Energy, and Ground State Symmetry (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 10017-10022 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100091a013
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  • 2
    Electronic Resource
    Electronic Resource
    Absorption Spectra of Ethynyl, Ethenyl, and Phenyl Peroxyl Radicals (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 11387-11391 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100029a014
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  • 3
    Electronic Resource
    Electronic Resource
    Solvation and the excited states of formamide (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 5771-5775 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Excited state geometries of formamide have been explored using the multiconfiguration self-consistent-field method. Optimized equilibrium geometries for the S1 and T1 states are nonplanar with the C–O and C–N bond distances substantially increased from the ground state values. The excitation energies at the ground and excited state geometries are calculated to vary dramatically with nonplanar rotation. Raman scattering from the S2 state depends on the transition moment which is shown to vary strongly with geometry. Experimental analyses that project out restricted planar conformations can fit the Raman vibrational pattern but do not inform us about the complicated energy surface for the S2 state which is a resonance embedded in a Rydberg series. Constrained optimizations are used to explore this surface and the variation in the oscillator strength with geometry. Effective fragment potentials (EFP) model the waters in the solvation models. Comparison of the EFP and all-electron structures and energy of binding shows that the EFP adequately replace the all-electron waters. The use of constrained C2v geometries for the EFP water does not significantly affect either the optimized structure or the energetics of the complex. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474336
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  • 4
    Electronic Resource
    Electronic Resource
    A discharge flow-photoionization mass spectrometric study of HOBr(X 1A'): Photoion yield spectrum, ionization energy, and thermochemistry (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 1902-1907 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photoion yield spectrum of HOBr was measured over the wavelength range λ=108–121 nm by using a discharge flow-photoionization mass spectrometer apparatus coupled to a synchrotron radiation source. HOBr was generated by the reaction of OH with molecular bromine. A value of (10.62±0.04) eV was obtained for the adiabatic ionization energy (I.E.) of HOBr from photoion thresholds, corresponding to the HOBr+(2A‘)←HOBr(1A') transition. The structure observed in the spectrum is discussed in terms of the available states for HOBr+, which have been determined using multiconfiguration-self-consistent field calculations. A new value for ΔH0f 298(HOBr) of −9 kcal mol−1 is derived from I.E.(HOBr) and estimates of ΔHf(HOBr+).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466543
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  • 5
    Electronic Resource
    Electronic Resource
    Electronic structure of diammine(ascorbato)platinum(II) and the trans influence on the ligand dissociation energy (1986)
    s.l. : American Chemical Society
    Inorganic chemistry 25 (1986), S. 4777-4779 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00246a038
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  • 6
    Electronic Resource
    Electronic Resource
    Electronic structure of FeO and RuO (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 5584-5596 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure of FeO and RuO is examined using multiconfiguration self-consistent-field (MC-SCF) wave functions that go asymptotically to minimally correlated fragment atoms. Core electrons are eliminated by the use of relativistic effective potentials (REP) which also are used to calculate the spin-orbit coupling constant for the 5Δ, 5Π, and 5Φ states. The electronic structure of the FeO and RuO 5Δ states is described in terms of interacting singly charged ions, M+ and O−, which are bound primarily by a strong sigma bond. The natural orbitals are determined and evaluated in detail. The characteristics of these orbitals are used to hypothesize an aufbau for the ground states of most of the first and second row transition metal oxides. In addition to the 5Δ states, the 5Σ+, 5Π, 5Φ, 5Σ−, 5Γ, 7Σ+, 7Π, 7Φ, 3Δ, 3Σ+, 3Π, and 3Φ states were also studied. FeH and RuH 6Δ, 4Δ, and 4Φ states were also examined to evaluate the basis set.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448593
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  • 7
    Electronic Resource
    Electronic Resource
    Cs cluster binding to a GaAs surface (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8915-8924 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A cluster model for the binding of Cs atoms on the (110) surface of GaAs is examined for polarization, charge transfer, and dispersion interactions. Binding energies for two or three atom clusters on GaAs are calculated to be less than 0.1 eV per Cs atom indicating only small binding contributions from charge transfer and polarization. Orbital and total charge density plots reveal an alkali valence charge weakly bonded between the alkali atoms and polarized toward the Ga atom. A London analysis of the dispersion energy between quasilinear Cs clusters and GaAs clusters finds it is large compared to the difference in stability between polyhedral clusters and the quasilinear clusters that are experimentally observed on the GaAs surface. The large dispersion energy is due to the large polarizabilities for quasilinear chains of Cs atoms whose longitudinal component increases approximately with the square of the chain length.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459230
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  • 8
    Electronic Resource
    Electronic Resource
    Effective core potentials and accurate energy curves for Cs2 and other alkali diatomics (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4236-4242 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Energy curves of Cs2 that correlate to the ground (SS) and first excited asymptote (SP) are calculated using compact effective potentials (CEP) and core polarization potentials (CPP) which reduce the alkali atom to a single valence electron. Dissociation energies and equilibrium internuclear separations are in good agreement with experimental values. The long-range properties of the energy curves are analyzed to determine the region where the chemical interactions begin. Analogous energy curves and spectroscopic constants are obtained for the Rb2 molecule. The ground state singlet and triplet energy curves are also determined for K2. For completeness, the ground state spectroscopic constants are also reported for the Li and Na neutral and cation homonuclear diatomic molecules to illustrate the accuracy of the CEP and CPP for all the alkali atoms. Both doublet and quartet energy curves of the homonuclear anions also were examined. The dissociation energies and electron detachment energies of the doublet ground state for Rb−2 and Cs−2 are in good agreement with experiment. An assignment of the photoelectron spectra of Cs−2 is possible from the electronic structure of the ground state and the excitation energies of the neutral states. Quartet excited states of Cs−2 are calculated to be bound relative to the 3Σ+u neutral state but are metastable with respect to the ground 1Σ+g state. The accuracy of the ionic energy curves shows that the CEP and CPP are transferrable to the ionic systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458756
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  • 9
    Electronic Resource
    Electronic Resource
    Rare-gas interaction energy curves (1988)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 92 (1988), S. 4329-4333 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100326a018
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  • 10
    Electronic Resource
    Electronic Resource
    In vivo formation of prostaglandin E1 and prostaglandin E2in atopic dermatitis (1997)
    Oxford, UK : Blackwell Publishing Ltd
    British journal of dermatology 136 (1997), S. 0 
    Details
    ISSN: 1365-2133
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Medicine
    Notes: Immunological and biochemical alterations in atopic dermatitis have been attributed to a deficient conversion of omega-6 fatty acids (i.e. linoleic acid, gamma-linolenic acid, and dihomo-gamma-linolenic acid) to prostaglandin (PG)E1. In patients with atopic dermatitis, however, the formation of PGE1 has not been evaluated so far. We therefore measured plasma concentrations of 15-keto-13.14-dihydro-PGE1 which reflects endogenous PGE1 release, by gas chromatography-mass spectrometry in 31 patients with atopic dermatitis (aged 18-41 years, median 26 years) and in 31 healthy, age and sex-matched control subjects. In order to exclude a metabolic shift from PGE1 to PGE2, we also measured the plasma levels of 15-keto-13, 14-dihydro-PGE2. There was no difference between patients and control subjects with respect to plasma concentrations of 15-keto-13, 14-dihydro.PGE1 (3.9-49.6, median 10.3pg/ml vs. 3.2-80.4, median 8.3pg/ml, P = 0.22), 15-keto-13,14-dihydro-PGE2 (11.6-201.0 median 24.8pg/ml vs. 8.6-201.0.median 19.6 pg/ml, P = 0.10), and the ratio of 15-keto-13,14-dihydro-PGE1 to 15-keto-13.14-dihydro-PGE2 (0.17-1.39, median 0.41 vs.0.2-0.17, median 0.45, P = 0.29). These results indicate that the endogenous formation of both PGE1 and PGE2 is normal in our patients. The results do not confirm the pivotal role that other authors have attributed to a deficient PGE1 formation in the pathogenesis of atopic dermatitis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1046/j.1365-2133.1997.d01-1195.x
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