ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

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
  • 1
    Electronic Resource
    Electronic Resource
    Predicted Chemical Bonds between Rare Gases and Au+ (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 2067-2070 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00112a021
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Quasirelativistic Pseudopotential Study of Species Isoelectronic to Uranyl and the Equatorial Coordination of Uranyl (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 4809-4813 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100069a007
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Trends in inversion barriers. I. Group-15 hydrides (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6807-6819 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Inversion barriers for the group-15 hydrides NH3, PH3, AsH3, SbH3 and BiH3 have been studied using ab initio self-consistent-field methods including electron correlation and relativistic effects. A modified symmetric inversion potential is introduced to describe the inversion from the minimum C3v arrangement through the D3h transition state. Tunneling rates and frequencies are calculated at the Hartree–Fock and Møller–Plesset (MP2) level within the Wentzel–Kramers–Brillouin approximation. At the MP2 level the calculated 0+/0− ν2 frequency splitting of the vibronic ground state of NH3/ND3 (0.729 cm−1/0.041 cm−1) is in excellent agreement with the experimental values (0.794 cm−1/0.053 cm−1). The tunneling rate for PH3 suggests that previously published values are wrong by orders of magnitude. Correlation effects do not change the barriers significantly in accordance with Freed's theorem. This has been studied in more detail for BiH3 at the quadratic configuration-interaction (QCI) level. Relativistic effects increase the barrier height of BiH3 by 81.6 kJ/mol at the QCI level. Nonrelativistic and relativistic extended Hückel calculations suggest that the a1 highest occupied molecular orbital, which is antibonding to the Bi 6s, relieves part of its antibonding character near equilibrium geometry due to the relativistic radial contraction of the 6s orbital and hence increases the barrier height. In the planar transition state this orbital is a nonbonding a‘2. The increasing trend in barrier heights from NH3 to BiH3 can be explained by a second-order Jahn–Teller distortion of the trigonal planar geometry. Vibrational frequencies are predicted for BiH3.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462570
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    ESF works, don't change it (1994)
    [s.l.] : Nature Publishing Group
    Nature 371 (1994), S. 734-734 
    Details
    ISSN: 1476-4687
    Source: Nature Archives 1869 - 2009
    Topics: Biology , Chemistry and Pharmacology , Medicine , Natural Sciences in General , Physics
    Notes: [Auszug] SIR - The European Science Foundation (ESF), based in Strasbourg, is a nongovernmental collaboration between the major national research funding organiza-tins in Europe. ESF has 55 member organizations from 20 European countries, a staff of 29 and an overall budget for 1994 of ...
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1038/371734a0
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Comments on calculations of nuclear spin-spin coupling constants using the blinder operator (1975)
    Springer
    Theoretical chemistry accounts 39 (1975), S. 185-187 
    Details
    ISSN: 1432-2234
    Keywords: Nuclear spin-spin coupling constants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract It is pointed out that the finite second-order hyperfine self-coupling energies, obtained by the Blinder operator, are unphysical and 102 times too large. The additional terms in the first-order matrix element are also unphysical. Therefore the Blinder operator gives no improvement over the simple delta function. The consequences on the recent calculations by Paviot and Hoarau and by Sänger and Voitländer are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550320
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Relativistic effects in nuclear quadrupole coupling (1997)
    Springer
    Theoretical chemistry accounts 96 (1997), S. 92-104 
    Details
    ISSN: 1432-2234
    Keywords: Key Words: Relativistic corrections ; Nuclear quadrupole coupling ; Electric field gradients ; Spin-orbit coupling
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Relativistic effects strongly influence the nuclear quadrupole coupling of atoms, molecules or solids. As first shown by Casimir in 1936, in the atomic or single-centre case, for the two states j=l±s, three radial electric-field-gradient (EFG) integrals, R ++,R +−, and R, must be introduced. The relativistic correction factors, defined for operator as have quite different values for the three combinations. For example, for the Bi atom ground state 6p shell at Dirac-Fock(DF) level, C ++ and C +− are 1.28 and 1.91, respectively, while q −,− vanishes entirely, due to j=1/2. There also is a dependence on the n quantum number. In addition to these relativistic changes of the integrals (at the atomic centre), spin-orbit tilting effects may occur, even at light atoms, bonded to heavy ones. We have produced DF-level, EFG integrals for the elements 1–93, investigated the hydrogen-like, n-dependent correction factors, C and used simple molecular-orbital models for estimating the spin-orbit tilting effects.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050209
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin–spin coupling (2000)
    Springer
    Theoretical chemistry accounts 103 (2000), S. 214-216 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Ramsey's theories – NMR spin – spin coupling – NMR chemical shift – Relativistic effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract.  The theories connecting the observed NMR chemical shifts and nuclear spin–spin coupling constants to electronic wave functions were published by Norman Ramsey in eight connected Physical Review papers from 1950 to 1953. At the nonrelativistic limit these expressions still stand as the final answer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002149900011
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Can triple bonds exist between gold and main-group elements? (1998)
    Springer
    Theoretical chemistry accounts 99 (1998), S. 113-115 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Triple bond ; Gold ; Pseudopotential ; Relativity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Pseudopotential ab initio calculations of several gold carbides, gold nitrides and their third-row analogues have been performed with the goal of finding species which contain triple bonds with gold. Multiple-bond character has been observed for Cl2AuCH and Cl2AuN. Bonding in these and related compounds is analysed and the reasons why gold prefers single bonds are outlined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050312
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Structure and stability of gold-substituted diborane, boranes, and borohydride ions (2000)
    Springer
    Theoretical chemistry accounts 103 (2000), S. 399-408 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Gold – Boron – Closed-shell attraction – Pseudopotentials – Second-order Møller – Plesset perturbation theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. Pseudopotential ab initio calculations were performed for species of the type BH n (AuPH3) m k , where n+m=3 or 4, and the charge k is −2,…,+1. Some derivatives of these and diaurated diboranes were also studied. The structural data agree well with the available experimental evidence. Factors affecting the stability of these systems, including the role of aurophilic attraction, are discussed. The singly charged anions and the diaurated diboranes are predicted to be the most stable members of these series.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002149900063
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Book reviews (1991)
    Springer
    Structural chemistry 2 (1991), S. (263)471 
    Details
    ISSN: 1572-9001
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00672241
    Location Call Number Expected 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...