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  • Spin-spin coupling constants  (2)
  • Key words: Argon  (1)
  • NMR shielding constants  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene (1993)
    Springer
    Theoretical chemistry accounts 87 (1993), S. 19-28 
    Details
    ISSN: 1432-2234
    Keywords: NMR shielding constants ; Spin-spin coupling constants ; Cyclopropene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Ab initio calculations of parameters which characterize the NMR spectrum are presented for the cyclopropene molecule. The London orbitals CHF (or GIAO-CHF, Gauge-Independent Atomic Orbital Coupled Hartree-Fock) results for the shielding constants are in good agreement with the experimental data, accurately determined, and with otherab initio values. The calculations of the NMR spin-spin coupling constants have been performed using the Multiconfiguration Time-Dependent Hartree-Fock (MC TDHF) approach. Different basis sets and MC SCF wavefunctions were used to estimate the accuracy of the results. Good agreement is obtained with the coupling constants estimated using the available experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113526
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Basis-set dependence of nuclear spin-spin coupling constants (1998)
    Springer
    Theoretical chemistry accounts 99 (1998), S. 175-182 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Basis sets ; Basis-set convergence ; NMR parameters ; Spin-spin coupling constants
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. The convergence of NMR indirect spin-spin coupling constants with the extension of the basis set is analyzed, based on calculations carried out at the multiconfigurational self-consistent-field level for the HF and H2O systems. For the dominant and difficult Fermi-contact contribution, the standard correlation-consistent basis sets of electronic-structure theory are not suitable, lacking flexibility in the core region. Improved but not satisfactory convergence of the couplings is observed when decontracting the s functions of the correlation-consistent cc-pVXZ basis sets for 2≤X≤6. Next, by systematically extending these basis sets with tight s functions, new sets are obtained that are sufficiently flexible for accurate calculations of indirect nuclear spin-spin couplings, without sacrificing the smooth convergence behavior of the correlation-consistent basis sets.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050321
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    MCSCF calculation of response properties of Argon (1995)
    Springer
    Theoretica chimica acta 90 (1995), S. 291-306 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Argon ; MCSCF ; Linear response ; Quadratic response ; Properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  Analytic equations of the multiconfigurational SCF (MCSCF) response theory are combined with the finite-field (FF) approach to compute static and frequency dependent electric and magnetic properties of the Argon atom. A complete active space (CAS SCF) function including the 3s, 3p, 3d, 4s and 4p orbitals in the active space and a large (17s 13p 7d 5f 3g) basis set are employed. This permits an accurate determination of various linear and non-linear response properties such as e.g. electric dipole polarisability and second hyperpolarisability, Verdet constant, magnetisability and second hyperpolarisability. The results, both for the static values and for the frequency dependence of these properties, compare well with other most recent experimental and theoretical data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113537
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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