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
  • 11
    Electronic Resource
    Electronic Resource
    Comment on "A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption'' (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 913-913 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In recent SCF calculations for M5CO clusters (M=Cu, Ni, Al), Bagus et al. found that serious errors arise when pseudopotentials are introduced for the Cu and Ni atoms. Using the Cu pseudopotential and basis set given by Bagus et al., in SCF/CI calculations for Cu2, we find that serious errors arise indeed, but that the bulk of these errors can be eliminated by (i) a proper account of core–core interaction and (ii) enlargement of the basis set.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449460
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 12
    Electronic Resource
    Electronic Resource
    Ground-state properties of alkali dimers XY (X, Y=Li to Cs) (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 5007-5012 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pseudopotential configuration interaction (CI) calculations using large basis sets have been performed for all homonuclear and heteronuclear alkali dimers XY (X,Y=Li to Cs). Results are given for ground-state spectroscopic constants. The maximum deviations from accurate experimental data are 0.03 A(ring) for Re, 0.02 eV for De, 4 cm−1 for ωe, 0.02 eV for ionization energies, and 0.1 D for dipole moments. Predictions are made for a number of experimentally uncertain or unknown values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450649
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 13
    Electronic Resource
    Electronic Resource
    New and simple optical method for in situ etch rate determination and endpoint detection (1989)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 55 (1989), S. 1474-1476 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Optical emission spectroscopy has been established as a simple method for simultaneous etch rate determination and endpoint detection in ion beam etching. During the sputtering of a thin layer with a refractive index different from the substrate interference is detected in the reflected light emitted by excited beam particles. This method will be very useful for other plasma and beam-assisted processes too, like deposition, reactive ion etching, and reactive ion beam etching. In contrast to the conventional methods, no additional light source is required.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.102301
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 14
    Electronic Resource
    Electronic Resource
    Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2 (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 1606-1612 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pseudopotentials are used for investigating the effects of relativity and correlation on atomic properties of Br and I, and on bond lengths and dissociation energies of the molecules HBr, HI, Br2, and I2. The pseudopotentials are adjusted to energies of Br6+ and I6+ on different levels of approximation: (i) to Hartree–Fock data for the nonrelativistic case, (ii) to Dirac–Fock data for the relativistic case, and (iii) to experimental energies for the relativistic case including correlation. At the highest level of approximation, atomic ionization energies, electron affinities, molecular dissociation energies, and bond lengths are obtained in good agreement with the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450454
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 15
    Electronic Resource
    Electronic Resource
    An application of correlation energy density functionals to atoms and molecules (1986)
    Springer
    Theoretical chemistry accounts 70 (1986), S. 407-419 
    Details
    ISSN: 1432-2234
    Keywords: Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00531922
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 16
    Electronic Resource
    Electronic Resource
    Energy-adjusted pseudopotentials for the rare earth elements (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 173-194 
    Details
    ISSN: 1432-2234
    Keywords: Pseudopotentials ; Rare earth elements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00528565
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 17
    Electronic Resource
    Electronic Resource
    Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 369-387 
    Details
    ISSN: 1432-2234
    Keywords: Pseudopotentials ; Rare earth elements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for fixed 4f subconfigurations of the rare earth elements La through Lu together with corresponding optimized valence basis sets have been used in SCF and CI(SD) calculations to determine the spectroscopic constants for the energetically low lying superconfigurations of the lanthanide monohydrides, monoxides and monofluorides. The experimentally observed trends in dissociation energies, bond lengths and vibrational frequencies for the ground states of the calculated superconfigurations of the monoxides and monofluorides are well reproduced. The results for the monohydrides are mainly predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526695
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 18
    Electronic Resource
    Electronic Resource
    Evidence for a resonance in positron-electron scattering at 810 keV centre-of-mass Energy (1988)
    Springer
    The European physical journal 330 (1988), S. 173-181 
    Details
    ISSN: 1434-601X
    Keywords: 13.10.+q ; 12.20.Fv ; 14.80.Pb
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A monoenergetic positron (e +) beam (ΔT/T〈5·10−4) from the Stuttgart pelletron accelerator and a 4.6 mg/cm2 Be target has been employed to investigatee + e −scattering in the MeV region in a large solid angle with high statistics by means of a novel positionsensitive detector system. Superimposed on the Bhabha scattering, a structure has been found at ane + kinetic energy of 2263 keV (810 keV excitation energy in thee + e −rest frame). From the energy-integrated resonance cross-section of $$\sigma _{res} \cdot \Gamma _{res}^{e^ + e^ - } $$ ≅30 b·eV (c.m.) and the standard resonance cross-section we estimate partial resonance widths $$\Gamma _{res}^{e^ + e^ - } $$ ≅72 meV or 24 meV for total angular momenta J=0 or J=1, respectively. The structure, which has not been predicted within the framework of quantum electrodynamics, coincides with one of the sum energies of the correlatede + e −lines observed in heavy-ion collisions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01293393
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 19
    Electronic Resource
    Electronic Resource
    Experimental limits for narrow lines in the excitation function of positron-electron scattering aroundE *=620 keV andE *=810 keV (1987)
    Springer
    The European physical journal 326 (1987), S. 527-529 
    Details
    ISSN: 1434-601X
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01289559
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 20
    Electronic Resource
    Electronic Resource
    Molecular properties of FeCO as derived from AB initio molecular orbital calculations (1987)
    Springer
    Hyperfine interactions 36 (1987), S. 39-58 
    Details
    ISSN: 1572-9540
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We have performed ab initio all-electron and pseudopotential MO calculations on FeCO with varying degrees of sophistication in the basis sets as well as in the calculational procedures. Basis sets with at least double zeta representation for valence orbitals as well as inclusion of correlation corrections in the MO calculations are the minimum requirements in order to arrive at a clear decision about the electronic ground state of FeCO. In contradiction to the suggestion given by Guenzburger et al. [23] we derive from total energy considerations and from comparing experimental and calculated C−O stretching force constants that the ground state is a spin-quintet (5∑−) and not a spin-triplet. Our calculated quadrupole splitting for MO equilibrium geometry of FeCO5∑− deviates by about 25% from the value which was observed by Peden et al. [1] for FeCO in solid noble gas. However, the calculated electronic configuration of iron within FeCO5∑− of about 3d6.44s0.8 is far from 3d64s2, which approximately is expected for FeCO when comparing isomer shifts of FeCO and Fe, both matrix-isolated in solid noble gas, i.e. −0.60 mm/s and −0.75 mm/s, respectively. Thus, at the moment the question remains open to what extent the molecular properties of FeCO are affected by the solid noble gas matrix.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02396847
    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...