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  • 1
    Digitale Medien
    Digitale Medien
    Si3O4-: vibrationally resolved photoelectron spectrum and ab initio calculations (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 5417-5418 
    Details
    ISSN: 1520-5126
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/ja00124a048
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  • 2
    Digitale Medien
    Digitale Medien
    Photoelectron spectroscopy and electronic structure of clusters of the group V elements. II. Tetramers: Strong Jahn–Teller coupling in the tetrahedral 2E ground states of P+4, As+4, and Sb+4 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 6318-6326 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: High resolution HeI (584 A(ring)) photoelectron spectra have been obtained for the tetrameric clusters of the group V elements: P4, As4, and Sb4. The spectra establish that the ground 2E states of tetrahedral P+4, As+4, and Sb+4 are unstable with respect to distortion in the ν2(e) vibrational coordinate. The E⊗e Jahn–Teller problem has been treated in detail, yielding simulated spectra to compare with experimental ones. Vibronic calculations, extended to second order (quadratic coupling) for P+4, account for vibrational structure which is partially resolved in its photoelectron spectrum. A Jahn–Teller stabilization energy of 0.65 eV is derived for P+4, which can be characterized in its ground vibronic state as being highly distorted, and highly fluxional. Linear-only Jahn–Teller coupling calculations performed for As+4 and Sb+4, show good qualitative agreement with experimental spectra, yielding stabilization energies of 0.84 and 1.4 eV, respectively.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459698
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  • 3
    Digitale Medien
    Digitale Medien
    Photoelectron spectroscopy and electronic structure of clusters of the group V elements. III. Tetramers: The 2T2 and 2A1 excited states of P+4, As+4, and Sb+4 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 6327-6333 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Methods employing high resolution HeI (584 A(ring)) photoelectron spectroscopy have been applied to the tetrameric clusters of the group V elements, to resolve details of vibronic and spin–orbit structure in the first three electronic states of P+4, As+4, and Sb+4. Measured spacings of distinct vibrational progressions in the ν1 mode for the 2A1 states of P+4 and As+4, yield vibrational frequencies of 577 (5) cm−1 for P+4 and 350 (6) cm−1 for As+4. Franck–Condon factor calculations suggest bond length changes for the ions in the 2A1 states of 0.054 (3) A(ring) for P+4 and 0.060 (3) A(ring) for As+4. Strong Jahn–Teller distortions in the ν2(e) vibrational mode dominate the structure of the 2E ground states of the tetrameric ions. Both Jahn–Teller and spin–orbit effects appear in the spectra of the 2T2 states of the tetrameric ions, with the spin–orbit effect being dominant in Sb+4 and the Jahn–Teller effect dominant in P+4. Vibrational structure is resolved in the P+4 spectrum, and the ν3(t2) mode is found to be the one principally active in the Jahn–Teller coupling. A classical metal-droplet model is found to fit well with trends in the IPs of the clusters as a function of size.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.458975
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  • 4
    Digitale Medien
    Digitale Medien
    Vibrational autodetachment spectroscopy of Au−6 : Image-charge-bound states of a gold ring (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 7515-7518 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Spectral experiments on mass-selected negative cluster ions of gold and silver were performed in the wavelength range near the threshold for one-photon photodetachment of the extra electron. The Au−6 cluster ion displayed a uniquely well resolved spectrum consisting of a progression in a single vibrational mode. Details of this threshold photodetachment spectrum and the associated photoelectron energy distribution suggest an explanation based on autodetachment from totally symmetric vibrational levels of very weakly bound excited electronic state (bound by image charge forces) of the Au−6 cluster in the form of a planar, six-fold symmetric, gold ring.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459378
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  • 5
    Digitale Medien
    Digitale Medien
    Electronic structure and chemical bonding of the first row transition metal dichlorides, MnCl2, NiCl2, and ZnCl2: A high resolution photoelectron spectroscopic study (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 957-966 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: High resolution He i (584 A(ring)) photoelectron spectra of ZnCl2, MnCl2, and NiCl2 were measured using a high temperature supersonic molecular beam source. In ZnCl2, vibrational structures were resolved, and spectroscopic constants were derived for the observed molecular ion states. A single ν1 vibrational progression was observed for the C 2Σ+g state of ZnCl+2. A Franck–Condon factor calculation allowed us to obtain a Zn–Cl equilibrium bond length increase of 0.095(5) A(ring) and a ν1 vibrational frequency of 290(8) cm−1. For the open-shell molecules, MnCl2 and NiCl2, no vibrational structure could be resolved because of their very low bending frequencies. Transitions from the ligand orbital and metal d orbital ionizations were clearly resolved, with those of the d orbitals having considerably narrower band widths. Even though many final states are expected for ionization of the open-shell d orbitals, only a few states were observed. This was explained in MnCl2 by the one-electron spin selection rule: Sf=Si ±1/2. Besides the spin selection rule, a propensity toward high spin was proposed to account for the spectrum of NiCl2. From the metal d orbital and ligand orbital splittings, the degree of covalent bonding was inferred to be in the order of: MnCl2〉NiCl2〉ZnCl2.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459122
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  • 6
    Digitale Medien
    Digitale Medien
    Photoelectron spectroscopy and electronic structure of clusters of the group V elements. I. Dimers (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 6310-6317 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The HeI (584 A(ring)) high resolution photoelectron spectra of As+2, Sb+2, and Bi+2 have been obtained with a high temperature molecular beam source. A pure As2 beam was produced by evaporating Cu3As. Sb2 was generated as a mixture with the atoms and tetramers by evaporating the pure element, while Bi2 was generated as a mixture with only the atoms from the pure element. Vibrational structure was well resolved for the As+2 spectrum. Spectroscopic constants were derived and reported for the related ionic states. In addition, we have carried out relativistic complete active space self-consistent field followed by multireference single + double configuration interaction calculations on these dimers both for the neutral ground states and the related ionic states. The agreements between the calculated and experimentally derived spectroscopic constants were fairly good, although the calculations tended to underestimate consistently the strength of the bonding in these heavy homonuclear diatomics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.459000
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  • 7
    Digitale Medien
    Digitale Medien
    Photoelectron spectroscopy and electronic structure of heavy group IV–VI diatomics (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 899-908 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Vibrationally resolved HeI (584 A(ring)) photoelectron spectra of the heavy group IV–VI diatomics SnSe, SnTe, PbSe, and PbTe were obtained with a new high temperature molecular beam source. Ionization potentials and spectroscopic constants are reported for all the ionic states observed. Relativistic complete active space multiconfiguration self-consistent field (MCSCF) followed by multireference singles+doubles relativistic configuration interaction (CI) calculations which included up to 200 000 configurations were made on both the neutral diatomics and their positive ions. Ionization potentials and spectroscopic constants were calculated and were in good agreement with the experimentally measured values. Relativistic CI potential energy curves were calculated for all the neutral ground states and the ionic states involved. Relativistic effects were shown to play an important role in these heavy diatomics. The 2Σ+1/2 and 2Π1/2 states for all four molecular ions showed avoided curve crossings, which resulted in pronounced shoulders in the Ω=1/2 potential energy curves of PbTe+. Experimentally, autoionization transitions were also observed for the PbTe+ spectrum. The importance of the relativistic effect and chemical bonding in the heavy diatomics are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.458124
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  • 8
    Digitale Medien
    Digitale Medien
    Vibrationally resolved photoelectron spectroscopy of the first row transition metal and C3 clusters: MC3− (M=Sc, V, Cr, Mn, Fe, Co, and Ni) (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 3602-3608 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We report photoelectron spectra of the MC3− clusters for M=Sc, V, Cr, Mn, Fe, Co, and Ni at two photon energies, 355 and 266 nm. Vibrational structure is resolved for the ground and excited state detachment transitions for all the clusters except for CoC3− and NiC3−. Electron affinity (EA) and vibrational frequencies for the MC3 clusters are obtained. Complicated low-lying excited state features are observed for all the species. We find that the trend of the EA across the 3d series for the MC3 clusters is similar to that of the MC2 species. The vibrational frequency is found to increase from ScC3 to TiC3 and then decreases monotonically to the right of the 3d series. Preliminary density functional theory calculations are performed on all the MC3 and MC3− clusters at several initial geometries and spin multiplicities. We find that the ground states of all the MC3 and MC3− species have C2v ring structures. The calculated M–C stretching frequency for all the MC3 species is in good agreement with the experimental measurement, lending credence to the obtained C2v structure. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.480513
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  • 9
    Digitale Medien
    Digitale Medien
    Probing the electronic structure of redox species and direct determination of intrinsic reorganization energies of electron transfer reactions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6959-6962 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: An experimental technique capable of directly determining the intrinsic reorganization energies of bimolecular electron transfer reactions is described. Appropriate solution phase redox species are prepared in the gas phase using electrospray ionization and probed using photodetachment spectroscopy. Five metal complex anions involved in the Fe2+–Fe3+ redox couple are investigated and the intramolecular reorganization energies are measured directly from spectral features due to removing the most loosely bound 3d electron from the Fe(II)-complexes. The photodetachment spectra also yield electronic structure information about the Fe2+–Fe3+ redox couple and provide a common electronic structure origin for the reducing capability of the Fe(II)-complexes, the most common redox reagents. © 2000 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.481292
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  • 10
    Digitale Medien
    Digitale Medien
    Electronic structure and chemical boning in nonstoichiometric molecules: Al3X2−(X=C,Si,Ge). A photoelectron spectroscopy and ab initio study (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 1330-1338 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The electronic and molecular structure of a series of nonstoichiometric pentaatomic species, Al3X2−(X=C,Si,Ge) and their corresponding neutrals, have been studied by photoelectron spectroscopy and ab initio calculations. Well-resolved photodetachment transitions were observed for all three species and were compared with the calculations. Al3C2− was found to have a C2v(1A1) global minimum with an Al− ion coordinated to the CC triple bond in a quasi-linear AlCCAl molecule. Al3Si2− and Al3Ge2− were found to be different from the isoelectronic Al3C2− anion. They each have an almost planar trapezium global minimum structure with several low-lying isomers. The quasi-planarity of Al3Si2− and Al3Ge2− was understood by comparison with the previously known SiAl4− planar molecule. © 2002 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1429652
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