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
    A CNDO/INDO molecular orbital formalism for the elements H to Br. theory (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 127-151 
    Details
    ISSN: 1432-2234
    Keywords: Semiempirical LCAO-methods ; CNDO- and INDO-approximation ; Transition metal compounds ; theory and parametrization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A CNDO and INDO formalism is presented that can be used for any atom combination up to bromine under inclusion of the first transition metal series. The semiempirical parameters were chosen to reproduce results ofab initio calculations on metalorganic compounds. The calculational results are invariant to rotations of the coordinate system but not to a general transformation into other basis functions. The one-center Coulomb-expressions were selected in order to include intraatomic correlation contributions. Within the CNDO model this could be achieved by the scaled monopole termF 0, while in the INDO framework the one-center Coulomb integrals are given as a sum of the monopole-contributionF 0 and higher multipole contributions expressed as a linear combination of Slater-Condon parameters. The invariance problem in the case of local rotations within the INDO approximation was solved by considering the combination of one-center Coulomb and exchange integrals as a function ofl but independent ofm. The two-center electron-electron interaction terms were calculated via the Dewar-Sabelli, Ohno-Klopman relation. Penetration effects were treated according to Fischer and Kollmar. For the resonance integralH μv AB parameters are used which carry information related to the directed nature of the chemical bond by using optimized Klondyke functions. The core-core repulsion is constructed as a superposition of a soft potential function, describing polarization effects of the atomic cores, and a hard repulsion function, avoiding the collapse of the atomic cores with decreasing distance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552536
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    A comparative study of bent-bond vs. Walsh model in strained systems. Bicyclo(1.1.0)butane (1984)
    Springer
    Theoretical chemistry accounts 66 (1984), S. 193-205 
    Details
    ISSN: 1432-2234
    Keywords: Bent bonds ; hybrid orbitals ; Walsh orbitals ; hybridization and PES
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Bent bond and Walsh models for the electronic structure of the highly strained bicyclo(1.1.0)butane were critically examined and compared with the available PE spectrum. It is found that the bent bond scheme is by far more superior to the widely used Walsh semilocalized molecular orbitals. Hence the local hybrid orbitals provide a useful aid in assigning and interpreting of PE spectra. Present results lend support to the hybrid model in bicyclo(1.1.0)butane proposed by Schulman.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549669
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Orbital interactions in anti- and syn- tricyclooctadienes and their homoderivatives (1978)
    Springer
    Theoretical chemistry accounts 50 (1978), S. 145-158 
    Details
    ISSN: 1432-2234
    Keywords: Tricyclooctadienes, PE spectra and MO calculations of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Photoelectron spectroscopy and molecular orbital calculations of the Extended Hückel, MINDO/3 and STO-3G Hartree-Fock type have been applied to anti- and syn-tricyclo[4.2.0.02,5]octadiene (1 and 2) and their homo and bishomo derivatives. The resulting ordering of the one-electron levels for 1 and 2 are 7a g (π +), [6b u (σ), 5b u (π−)], 4a u (σ), 3a u (σ) and 7a 1(π+), 5b 2(σ), 6b 2(π−), 3a 2(σ), 4b 1(σ), respectively. The present results differ substantially from those previously published.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550187
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    A CNDO/INDO molecular orbital formalism for the elements H to Br. applications (1981)
    Springer
    Theoretical chemistry accounts 59 (1981), S. 153-179 
    Details
    ISSN: 1432-2234
    Keywords: Semiempirical LCAO-method ; CNDO- and INDO-approximation ; Transition metal compounds ; Computational results
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The CNDO/INDO molecular orbital formalism introduced in the preceding paper has been applied to a large number of atom combinations up to bromine under the inclusion of the first transition metal series. The results are compared with experimental data (geometries, ionization potentials, dipole moments) or with the results of sophisticatedab initio calculations (one electron energies, net charges, atomic populations). The semiempirical model reproduces for a wide range of molecules the experimental andab initio data with remarkable success.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552537
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    A Green's function approach to the photoelectron spectrum of bis(π-allyl)nickel[1] (1980)
    Springer
    Theoretical chemistry accounts 57 (1980), S. 315-321 
    Details
    ISSN: 1432-2234
    Keywords: INDO calculations ; relaxation and correlation contributions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The vertical ionization potentials of bis(π-allyl)nickel (see (1) in Fig. 1) are calculated by means of the Green's function approach within a semiempirical INDO extension to the first transition metal series. The computed ionization potentials are in good agreement with an experimentally deduced assignment. In contrast to earlier theoretical and experimental studies, the 7a u (π) level is predicted on top of the levels corresponding to the Ni 3d orbitals. Our approach leads to a complete assignment of the PE spectrum of (1) in the outer valence region.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552743
    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...