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
    On the use of localized orbitals and restricted alternant orbitals in chemical systems (1978)
    Springer
    Theoretical chemistry accounts 50 (1978), S. 135-144 
    Details
    ISSN: 1432-2234
    Keywords: Localized orbitals ; Alternant orbitals ; Radical dissociation, MO description of
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An analysis of the transformation of localized orbitals into restricted alternant orbitals is proposed. This approach has the advantage of expressing the wave-function in an orbital product while some electron correlation is introduced permitting the study of dissociation reactions. All applications of the orbital technique may be made as easily as with RHF, but with the additional possibility of studying chemical radicals. Some illustrations of this fact are shown for the molecules HF, H2O, NH3, CH4, C2H6 and for the dissociation reactions of CH4 and C2H6 generating CH3 radicals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550186
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    L'utilisation d'orbitales localisées dans l'étude théorique des molécules (1974)
    Springer
    Theoretical chemistry accounts 36 (1974), S. 11-24 
    Details
    ISSN: 1432-2234
    Keywords: Localized orbitals ; Unsaturated hydrocarbons ; Transferability of localized orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The systematical study of the localized orbitals and their properties has been extended to the unsaturated hydrocarbons. The six simplest alkenes have been studied and fairly good transferability of the bond orbitals and their associated matrix elements may be pointed out. The influence of the neighbourhoods as well as the relative orientation of the bonds is discussed. These results lead to the use of a simple parametric procedure expressing the molecular orbitals as a combination of bond orbitals (LCLO-SCF-MO). This procedure is applied to saturated and unsaturated hydrocarbons, even conjugated hydrocarbons may be treated. Some original applications show that the results obtained by our procedure are comparable with the full ab initio calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549146
    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...