| 1. |
- Glans, Peter, et al.
(författare)
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Resonant x-ray emission spectroscopy of molecular oxygen
- 1996
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Ingår i: Physical Review Letters. - : AMER INST PHYSICS. - 0031-9007. ; 76:14, s. 2448-2451
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Tidskriftsartikel (refereegranskat)abstract
- Resonant soft x-ray emission spectroscopy has been applied to study the issue of symmetry breaking upon core-hole excitation in molecular oxygen. The results provide direct evidence that the inversion symmetry is not broken in the core-excited states. Furthermore, the experiments themselves demonstrate a new experimental technique of broad applicability for studies of electronic structure and excitation dynamics in free atoms and molecules.
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| 2. |
- Gunnelin, K, et al.
(författare)
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Assigning x-ray absorption spectra by means of soft-x-ray emission spectroscopy
- 1998
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Ingår i: Physical Review A. Atomic, Molecular, and Optical Physics. - 1050-2947. ; 57:2, s. 864-872
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Tidskriftsartikel (refereegranskat)abstract
- The possibility to symmetry assign x-ray absorption spectra using x-ray emission spectroscopy is demonstrated. The oxygen K spectra of CO2 are used to illustrate the possibility to assign core excitations through excitation-energy and angular dependence of resonantly excited x-ray emission spectra. The Rydberg-associated structures just below the ionization threshold in the O K x-ray absorption spectrum are assigned to be mainly due to excitations to orbitals of sigma(g) character. The results, which contradict some previous literature assignments, are supported by quantum-chemical calculations.
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| 3. |
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| 4. |
- Guo, J.-H., et al.
(författare)
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How the phenyle rings (benzene) act as building blocks in pi conjugated polymers
- 1998
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Ingår i: Advanced Light Source. - Berkeley : Ernest Orlando Lawrence Berkeley National Laboratory, University of California Berkeley, California, USA. ; , s. 129-132
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Organic conjugated polymers have the electronic structure of semiconductors and can be doped to become good conductors (1). Conjugated polymers are now used as active materials in a wide variety of prototype applications such as light emitting diodes [2] and organic transistors [3,4]. Most of the interesting chemistry and physics of conjugated polymers is associated with the details of the electronic structure at the valence and conduction band edges and, in this connection, various electron spectroscopies can be used as tools for diagnosis of the relevant electronic and geometric properties....
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| 5. |
- Guo, J.-H., et al.
(författare)
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Resonant and nonresonant x-ray scattering spectra of some poly(phenylenevinylene)s
- 1998
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 108:14, s. 5990-5996
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of some poly(phenylenevinylene)s have been investigated by resonant and nonresonant x-ray inelastic scattering spectroscopies. The nonresonant as well as all resonant spectra for each polymer demonstrate benzene-like features, indicating a local character of the x-ray emission in which the phenyl ring acts as a building block. Theoretical simulations of x-ray energies and intensities taking the repeat unit as a model molecule of the polymer agree with the experimental spectra fairly well. The edges of the occupied bands have been identified in the nonresonant spectra of each polymer. By subtracting the emission energy of the highest occupied molecular orbital in the nonresonant spectrum from the core excitation energy in the resonant spectrum an alternative way to determine the optical band gap is obtained. As for free benzene the outer π band in the polymer spectra show a depletion of the emission going from the nonresonant to the resonant x-ray emission spectra. It is demonstrated that this transition, which is strictly symmetry forbidden for free benzene, becomes effectively forbidden in the polymer case as a result of strong interference effects, and it is argued that this is the general case for resonant x-ray emission of conjugated polymers as far as the frozen orbital approximation holds.
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| 6. |
- Guo, J.H., et al.
(författare)
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Resonant excitation x-ray-fluorescence from C-60
- 1995
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Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 52, s. 10681-
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Tidskriftsartikel (refereegranskat)abstract
- X-ray fluorescence of condensed C-60 has been recorded in high resolution using monochromatic synchrotron radiation excitation. Strong intensity modulation of constituent spectral features is observed with varying excitation energy up to 10 eV above threshold. The energy dependence is interpreted as due to resonant inelastic x-ray scattering, leading to symmetry selection rules governing the two-photon process in the fully symmetric molecule.
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| 7. |
- Magnuson, Martin, 1965-, et al.
(författare)
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Resonant inelastic soft X-ray scattering spectra at the nitrogen and carbon K-edges of poly(pyridine-2,5-diyl)
- 1999
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Ingår i: Journal of Electron Spectroscopy and Related Phenomena. - 0368-2048 .- 1873-2526. ; 101-103, s. 573-578
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Tidskriftsartikel (refereegranskat)abstract
- Resonant inelastic scattering measurements of the conjugated polymer, poly(pyridine-2,5-diyl) have been performed at the nitrogen and carbon K-edges using synchrotron radiation. For comparison, molecular orbital calculations of the spectra have been carried out with the repeat unit as a model molecule of the polymer chain. The resonant emission spectra show depletion of the π electron bands which is consistent with symmetry selection and momentum conservation rules. The depletion is most obvious in the resonant inelastic scattering spectra of carbon while the nitrogen spectra are dominated by lone pair n orbital emission of σ symmetry and are less excitation energy dependent. By comparing the measurements to calculations an isomeric dependence of the resonant spectra is found giving preference to two of the four possible isomers in the polymer.
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| 8. |
- Magnuson, Martin, 1965-, et al.
(författare)
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The electronic structure of poly(pyridine-2,5-diyl) investigated by soft X-ray absorption and emission spectroscopies
- 1998
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Ingår i: Chemical Physics. - 0301-0104 .- 1873-4421. ; 237:3, s. 295-304
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Tidskriftsartikel (refereegranskat)abstract
- The electronic structure of the poly-pyridine conjugated polymer has been investigated by resonant and non-resonant inelastic X-ray scattering and X-ray absorption spectroscopies using synchrotron radiation. The measurements were made for both the carbon and nitrogen contents of the polymer. The analysis of the spectra has been carried out in comparison with molecular orbital calculations taking the repeat-unit cell as a model molecule of the polymer chain. The simulations indicate no significant differences in the absorption and in the non-resonant X-ray scattering spectra for the different isomeric geometries, while some isomeric dependence of the resonant spectra is predicted. The resonant emission spectra show depletion of the electron bands in line with symmetry selection and momentum conservation rules. The effect is most visual for the carbon spectra; the nitrogen spectra are dominated by lone pair n orbital emission of symmetry and are less frequency dependent.
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| 9. |
- Norman, P., et al.
(författare)
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Efficient parallel implementation of response theory : Calculations of the second hyperpolarizability of polyacenes
- 1996
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Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 253:1-2, s. 1-7
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Tidskriftsartikel (refereegranskat)abstract
- We describe an efficient parallel implementation of response theory for calculations of molecular properties, and demonstrate its performance by calculations on a series of polyacene molecules, from benzene to hexacene. The polarizability and the second hyperpolarizability of the molecules in this series are found to scale as N 1.4 and N 3.5, respectively, where N is the number of benzene rings in the molecule. These N-dependences are weaker than those predicted for the linear polyenes.
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| 10. |
- Ruud, K., et al.
(författare)
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Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
- 1998
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 108:19, s. 7973-7979
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Tidskriftsartikel (refereegranskat)abstract
- We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.
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