Marianne Sundbom
Stockholm University
Network
Latest external collaboration on country level. Dive into details by clicking on the dots.
Publication
Featured researches published by Marianne Sundbom.
Chemical Physics Letters | 1974
L.Y. Johansson; Ragnar Larsson; J. Blomquist; C. Cederström; S. Grapengiesser; U. Helgeson; L.C. Moberg; Marianne Sundbom
Abstract A combination of X-ray photoelectron spectroscopy (ESCA) and Mossbauer spectroscopy has been used to study the chemical shifts of a series of iron complexes. Obtained experimental data will constitute a basis for comparison with theoretical studies.
Journal of Chemical Physics | 1971
J. Blomquist; B. Roos; Marianne Sundbom
The Hartree–Fock method is used to calculate the values of |u2009Ψ(0)u2009|2 for a number of configurations of different Fe ions. An interpolation formula for |u2009Ψ(0)u2009|2 as a function of the occupation number of valence electron orbitals (3d, 4s, 4p) is given. Experimental Mossbauer isomer shifts are correlated to estimated configurations which are compared to available MO calculations for a few cases.
Journal of Molecular Spectroscopy | 1970
B. Roos; Marianne Sundbom
Abstract A semiempirical open shell SCF-MO method with zero differential overlap has been applied in an investigation of the electronic structure and excited states of copper porphin. The nature of the metal ligand bond is discussed. The “backbonding effect” is found to be negligible for the stability of the complex. An analysis of the different types of transitions found in the electronic spectrum is made. New bands ( d-d and CT) are predicted. ESR parameters have been calculated and show good agreement with experimental values. The conventional deduction of MO coefficients from ESR data is critically analysed.
Theoretical Chemistry Accounts | 1973
J. Blomquist; Bengt Nordén; Marianne Sundbom
A semi-empirical SCF-MO method, the PEEL method, has been applied in an investigation of the electronic structure and excited states of two iron compounds, [Fe(II)-(GMI)3]++ and [Fe(II)-(bipy)3]++.The electronic absorption spectra have been recorded. The calculations show that it is necessary to account for the trigonal distortion and the covalency in order to explain these spectra quantitatively. Mössbauer measurements have also been performed. The calculated electronic population of the iron is in accord with Mössbauer isomer shift data, indicating that a realistic electron distribution has been obtained by the PEEL method.ZusammenfassungEine semiempirische SCF-MO-Methode, die PEEL-Methode, wurde zur Untersuchung der Elektronenstruktur sowie von angeregten Zuständen der beiden Eisenverbindungen [Fe(II)-(GMI)3]++ und [Fe(II)-(bipy)3]++ angewendet.Die elektronischen Absorptionsspektren wurden aufgenommen. Die Berechnungen zeigen, daß die trigonale Verzerrung und die Kovalenz berücksichtigt werden müssen, um die Spektren quantitativ zu erklären. Mössbauer-Messungen wurden ebenfalls durchgeführt. Die berechnete Elektronenverteilung am Eisenatom ist in Übereinstimmung mit den Daten der Isomerenverschiebung der Mössbauer-Messungen, wodurch gezeigt wird, daß mit der PEEL-Methode eine realistische Elektronen-Verteilung erhalten wurde.RésuméUne méthode SCF-MO semi-empirique, la méthode PEEL, a été appliquée à une étude de la structure électronique et des états excités de deux composés ferreux: [Fe(II)-(bipy)3]++ et [Fe(II)-(GMI)3]++. Les spectres dabsorption électronique ont été enregistrés. Les calculs montrent quil est nécessaire de rendre compte de la distorsion trigonale et de la covalence pour expliquer ces spectres quantitativement.Des mesures de leffet Mössbauer ont aussi été effectuées. La population électronique calculée du fer est en bon accord avec les données sur le déplacement isomérique de Mössbauer, ce qui indique que la méthode PEEL fournit une distribution électronique réaliste.
Chemical Physics Letters | 1973
Jan Almlöf; Anita Henriksson-Enflo; Jozef Kowalewski; Marianne Sundbom
Abstract Results from an ab initio MO LCAO SCF study of the electronic structure of fluorobenzene are reported. A minimal basis set of contracted gaussian functions has been used to calculate the electrostatic molecular potential. The obtained isopotential maps indicate that fluorine has a para-directing effect in accordance with chemical evidence.
Chemical Physics Letters | 1971
J. Blomquist; B. Roos; Marianne Sundbom
Abstract The Hartree-Fock method is used to calculate the K α transition energy for a number of configurations of different Fe ions. Experimental X-ray emission K α shifts are combined with Mossbauer isomer shifts to estimate the effective configurations of the iron ion.
Theoretical Chemistry Accounts | 1972
A. Henriksson; B. Roos; Marianne Sundbom
Acta Chemica Scandinavica | 1972
Bengt Nordén; Rolf Håkansson; Marianne Sundbom; Maria Naslund; Sigfrid Svensson
Acta Chemica Scandinavica | 1972
Å. Davidsson; M. Gouterman; L. Y. Johansson; Ragnar Larsson; Bengt Nordén; Marianne Sundbom
Acta Chemica Scandinavica | 1972
B. N. Cyvin; Sven J. Cyvin; L. Y. Johansson; Ragnar Larsson; Bengt Nordén; Marianne Sundbom