Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • 1995-1999  (5)
Source
Material
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    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
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00124a048
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    FeCn− and FeCnH− (n=3,4): A photoelectron spectroscopic and density functional study (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2701-2707 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photoelectron spectra of the title molecules are reported at 3.49 eV photon energy. Vibrational structures are resolved in the spectra of FeC−3 and FeC3H−. The FeC−4 spectrum is unusually broad, indicating a large equilibrium geometry change from the anion to the neutral states. The FeC4H− spectrum exhibits a single strong feature. Theoretical studies using the density functional theory are carried out to determine the structures and bonding of these clusters. All the molecules in the anion ground states are found to be linear with the Fe atom bonded at one end. The Fe and C bonding involves strong Fe 4s and C sp interactions as well as considerable Fe 3d and C π interactions. The n=3 species can be best characterized by cumulenic types of bonding with FeC3H also having an acetylenic isomer. The n=4 species in the linear structures can be approximately described by diacetylenic types of bonding. Mulliken charge analyses indicate that the extra charge in all the anions enters mainly into the Fe 4s antibonding orbital, in agreement with the assignment that the threshold detachment takes place from the σ* orbital mainly between the Fe and C atoms. The vibrational structure resolved in the FeC−3 spectrum yields a Fe–C stretching frequency of 700 (150) cm−1 for the first excited state of FeC3, in agreement with the Fe–C multiple bonding character. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468646
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Photoelectron spectroscopy of size-selected transition metal clusters: Fe−n, n=3–24 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 9480-9493 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A higher resolution magnetic bottle photoelectron spectrometer for the study of the electronic structure of size-selected metal clusters is presented. The initial study on Fe−n (n=3–24) is reported at a photon energy of 3.49 eV. The photoelectron spectra of these clusters exhibit sharp features throughout the size range. The spectra for Fe−3–8 show large size dependence with many resolved features. The spectra for Fe−9–15 exhibit some similarity with each other, all with a rather sharp feature near the threshold. An abrupt spectral change occurs at Fe−16, then again at Fe−19 and Fe−23. These photoelectron spectral changes coincide remarkably with changes of the cluster reactivity with H2. Extended Hückel molecular orbital (EHMO) calculations are performed for all the clusters to aid the spectral interpretations. The calculations yield surprisingly good agreement with the experiment for clusters beyond Fe9 when body-centered cubic (bcc) structures are assumed for Fe9–15 and a similarly close-packed structure with a bcc Fe15 core for the larger clusters. The EHMO calculations allow a systematic interpretation of the sharp photoelectron spectral features in Fe−9–15 and reproduced the abrupt spectral change taking place from Fe−15 to Fe−16. Most importantly, the reactivity changes of the clusters with H2 are successfully explained based on the detailed electronic structures of the clusters, as revealed from the photoelectron spectroscopy (PES) spectra and the theoretical calculations. The calculations also correctly predict the existence of magnetism in these clusters and yield reasonable values for the cluster magnetic moments. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468817
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    A combined density functional theoretical and photoelectron spectroscopic study of Ge2O2 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 8277-8280 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study Ge2O2 and Ge2O−2 with density functional theory (DFT) and photoelectron spectroscopy (PES). We find that Ge2O2 is a rhombus (D2h), closed-shell molecule with a large HOMO-LUMO gap. The PES spectrum of Ge2O−2 is obtained at four detachment photon energies: 1064, 532, 355, and 266 nm. Vibrational structure is resolved at the lowest photon energy with a single progression and a frequency of 400 (60) cm−1. The experimental adiabatic electron affinity is obtained to be 0.625 (0.050) eV for Ge2O2. The calculated vertical and adiabatic electron affinities and the HOMO-LUMO gap are in good agreement with the experimental values. The calculated totally symmetric vibrational mode of Ge2O2 (335 cm−1) is in reasonable agreement with the observed vibration and represents a Ge–Ge breathing motion. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468959
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Photoelectron spectroscopy of FeO− and FeO−2: Observation of low-spin excited states of FeO and determination of the electron affinity of FeO2 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 8714-8717 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The photoelectron spectra of FeO− and FeO−2 are obtained at 3.49 eV photon energy. Transitions to the ground state (5Δ) and three low-lying excited states (5Σ+, 3Σ+, and 3Δ) of FeO are observed. The two low-spin excited states found at 6770 and 8310 cm−1 above the ground state, respectively, have not been observed before. The two Σ states, characteristic of detachment of a nonbonding electron from the FeO− anion, exhibit no vibrational progressions while a vibrational progression is observed for each of the two Δ states. The two high-spin states 5Δ and 5Σ+ are in agreement with a previous photoelectron study [P.C. Engelking and W. C. Lineberger, J. Chem. Phys. 66, 5054 (1977)]. The 3Δ state has a vibrational frequency of 800 (50) cm−1. The spectrum of FeO−2 only shows one major feature with little vibrational structure at this photon energy. The electron affinity of FeO2 is determined to be 2.358 (0.030) eV. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468974
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...