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  • 2000-2004  (21)
  • 1995-1999  (21)
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  • 1
    Electronic Resource
    Electronic Resource
    Tunneling in the H2S+O(3P)→HS+OH reaction: A theoretical study (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 1953-1957 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Title reaction has been investigated by a quantum mechanical reactive scattering method. A potential energy surface has been constructed on the basis of ab initio calculations at the MP2(fc)/6-311G(3df,3pd) level of theory. The reaction probabilities have been calculated under an assumption of a collinear atom-diatom collision. It has been found that OH(v=1) is mainly produced in the reaction at room temperature. The rate constants evaluated from the reaction probabilities were 2 orders of magnitude higher than those calculated by the transition-state theory, implying that quantum mechanical tunneling plays an important role in this reaction even at room temperature. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470949
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surfaces for the two lowest 1A′ states of H+3 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2109-2112 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Three-dimensional potential energy surfaces of H+3 in the two lowest 1A′ electronic states have been calculated by the full configuration interaction method with a [8s6p2d1f] Gaussian-type basis set. The features of the avoided crossing of two surfaces as well as the energy minimum of the 1A′ ground state have been produced by the potential calculation at 680 different spatial geometries. These surfaces should be useful for the detailed studies of charge transfer and chemical reaction in the H+ and H2 collisions. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469686
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  • 3
    Electronic Resource
    Electronic Resource
    The mechanism of the unimolecular dissociation of trichloroethylene CHCl=CCl2 in the ground electronic state (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 7902-7909 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The unimolecular dissociation of trichloroethylene in its electronic ground state has been investigated using an infrared multiphoton dissociation combined with photofragmentation translational spectroscopy to measure product translational energies. The main reaction channel was found to be HCl elimination on the basis of observed product time-of-flight (TOF) spectra. A center-of-mass translational energy distribution for this channel provides direct evidence for competition between two channels, three- and four-centered HCl eliminations. Cl elimination was found to be a minor but significant channel from observed Cl+ and C2HCl+TOF spectra. The branching ratios were determined as 0.28, 0.55, and 0.17 for the three- and four-centered HCl eliminations and the Cl elimination, respectively. The three-centered channel exhibits a "statistical'' translational energy distribution which is typical for a reaction with no potential energy barrier in the reverse reaction, that is to say, no exit barrier reaction. In contrast, the four-centered channel exhibits a "nonstatistical'' translational energy distribution having a peak at around 2 kcal/mol in energy, indicating that a significant exit barrier exists in the channel. The fraction of potential energy converted to translational energy was estimated to be around 10%. Ab initio calculations at the QCISD(T)/6-311+G**//MP2(FC)/6-31G* level were employed to confirm the reaction mechanism. The agreement in the energetics is quite good. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468989
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  • 4
    Electronic Resource
    Electronic Resource
    Rate Constants for the Reactions CF2(~X1A1, .nu.2 = 0 and 1) + O Determined by a Photodissociation/Laser-Induced Fluorescence Technique (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 15086-15092 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100041a026
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  • 5
    Electronic Resource
    Electronic Resource
    Structure and Stability of the Li2CN Molecule. An Experimental and ab Initio Study (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 6477-6482 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100017a030
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  • 6
    Electronic Resource
    Electronic Resource
    A study on ion–molecule reactions in the H+3 system with the trajectory-surface-hopping model (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 1857-1861 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Cross sections for ion production in the D++H2, D++D2, and H++D2 collisions have been calculated in the center-of-mass collision energy range of 2.5 to 8.0 eV by using trajectory-surface-hopping method on ab initio potential energy surfaces. For the production of H+ and HD+ ions in the D++H2 collisions the present results agree with experiments. For the production of D+2 ions in the D++D2 collisions the calculations show agreement with the experimental results at energies below 4.5 eV, but lead to an overestimate above 5.0 eV. For the production of D+ and HD+ ions in the H++D2 collisions, agreement between the calculations and experiments is good in the whole energy range, while a deviation comes out between both the results for the charge transfer H++D2→D+2+H above 5.0 eV. As far as the energy dependence of cross sections is concerned, the present calculations well reproduce all the experiments, owing to the use of the ab initio surfaces, instead of the diatomics-in-molecules surfaces. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472047
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  • 7
    Electronic Resource
    Electronic Resource
    Structure and energetics of Lin(OH)n−1 (n=2–5) clusters deduced from photoionization efficiency curves (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 152-159 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ionization efficiency curves (IECs) were measured for Lin(OH)n−1 (n=2–5) clusters generated by reactions of laser-ablated lithium metal with water vapor, using photoionization time-of-flight mass spectrometry. The measured IECs are well-reproduced with a simulation involving Franck–Condon factors, enabling to identify the global-minimum structure of the clusters predicted in our theoretical study [Tanaka et al., J. Chem. Phys. 113, 1821 (2000)]. Hyperlithiated structures (HLS), in which an excess electron is delocalized, are identified for the cluster with n=2 and 3, while electron-localized or segregated structure (ELS) are for those with n=3–5. Adiabatic ionization energies were determined as 4.053±0.003 eV for HLS of Li2OH, 3.687±0.003 eV for HLS of Li3(OH)2, 4.133±0.003 eV for ELS of Li3(OH)2, and 3.418±0.009 eV for ELS of Li4(OH)3. The ionization energy of Li5(OH)4 was determined as 3.60±0.11 eV by a linear extrapolation of IEC. For Li3(OH)2, the energetics of two lowest-energy isomers is discussed based on the observed abundance ratio. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1329645
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  • 8
    Electronic Resource
    Electronic Resource
    Discrimination of product isomers in the photodissociation of propyne and allene at 193 nm (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 4363-4368 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photodissociation dynamics of propyne and allene are investigated in two molecular beam/photodissociation instruments, one using electron impact ionization and the other using tunable vacuum ultraviolet (VUV) light to photoionize the photoproducts. The primary dissociation channels for both reactants are C3H3+H and C3H2+H2. Measurement of the photoionization efficiency curves on the VUV instrument shows that the C3H3 product from propyne is the propynyl (CH3CC) radical, whereas the C3H3 product from allene is the propargyl (CH2CCH) radical. The dominant C3H2 product from both reactants is the propadienylidene (H2CCC) radical. We also observe a small amount of secondary C3H2 product from photodissociation of the C3H3 radicals in both cases. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478318
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  • 9
    Electronic Resource
    Electronic Resource
    Ionization energies of hyperlithiated and electronically segregated isomers of Lin(OH)n−1 (n=2–5) clusters (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1821-1830 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Density functional theory (DFT) calculations at the Becke three parameter hybrid functional with the Lee–Yang–Parr nonlocal correlation functional (B3LYP)/6-311+G(d,p) level are performed to study the stability and structures of lithium-excess lithium hydroxide clusters Lin(OH)n−1 (n=2–5). These small clusters are stable toward the dissociation to liberate one lithium atom and each of the clusters has structural isomers differing in the stability. The result of calculations implies that the most stable isomer of the clusters with n=2 and 3 have a "hyperlithiated" electronic structure, in which the excess electron fully delocalizes over all of the lithium atoms in the cluster, while the most stable isomer of the clusters with n=4 and 5 in which the excess electron localizes on a specific site has a "segregated" electronic structure composed of the metallic and ionic parts. Vertical ionization energies of the isomers of these clusters calculated by ab initio MO theory at the coupled cluster singles and doubles calculation including a perturbational estimate of the triples excitations [CCSD(T)] and second-order perturbation theory Møller–Plesset (MP2)/6-311+G(d,p) levels depend on the structure; e.g., around 5 eV for the planar isomers, approximately 4.2 eV for the "Li-tail" isomers with one terminal lithium atom, and 3.5 eV or less for the other isomers. The structure dependence of ionization energies reflects a feature of the singly occupied molecular orbital (SOMO) which accommodates the excess electron. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481986
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  • 10
    Electronic Resource
    Electronic Resource
    Photodissociation dynamics of CBrClF2 at 157.6 nm. I. Experimental study using photofragment translational spectroscopy (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 1617-1623 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photofragment translational spectroscopy of CBrClF2 at 157.6 nm was carried out using a crossed laser-molecular beams technique. Detected species are Br, Cl, and CF2. From the analyses of time-of-flight (TOF) spectra for these three species, the molecules were found to dissociate competitively through CBrF2+Cl, CClF2+Br, and CF2+Br+Cl channels with the branching ratio of 1.0:1.6−0.22+0.13:0.87−0.18+0.13. All of the CClF2 and CBrF2 radicals were found to dissociate spontaneously to produce Cl or Br+CF2, respectively. The angular distributions of these secondary products were found to be anisotropic. These fast secondary reactions are discussed on the basis of the calculated dissociation rates and rotational frequencies. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1333007
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