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
  • 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
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    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
    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...