| 1. |
- BUSTAD, J, et al.
(författare)
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THEORETICAL-STUDY OF CORE IONIZED CR(CO)(6)
- 1995
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Ingår i: JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA. - 0368-2048. ; 70:3, s. 233-244
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- The satellite structure of the Cls and Ols photoelectron spectra of chromium hexacarbonyl Cr(CO)(6) has been calculated by the INDO/CI method and compared with available high resolution core level photoelectron spectra. A reassignment of some of the lines
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| 2. |
- Enkvist, C, et al.
(författare)
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Experimental and theoretical study of the C-1s shakeup spectra from biphenyl and p-terphenyl
- 1997
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Ingår i: CHEMICAL PHYSICS. - 0301-0104. ; 214:1, s. 123-130
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- The experimental and theoretical C-1s shakeup spectra of biphenyl and p-terphenyl have been studied by means of high resolution X-ray photoelectron spectroscopy (XPS) and the intermediate neglect of differential overlap configuration interaction (INDO/CI)
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| 3. |
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| 4. |
- Rensmo, H, et al.
(författare)
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XPS studies of Ru-polypyridine complexes for solar cell applications
- 1999
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Ingår i: JOURNAL OF CHEMICAL PHYSICS. - 0021-9606. ; 111:6, s. 2744-2750
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Tidskriftsartikel (refereegranskat)abstract
- A series of Ru-polypyridine dyes has been studied with electron spectroscopy using AlK alpha and synchrotron radiation. Both pure complexes and complexes adsorbed on nanostructured TiO2 (anatase) surfaces have been examined and special emphasis was g
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| 5. |
- Ristinmaa Sörensen, Stacey, et al.
(författare)
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Site-Selective Participator Decay of Core-Excited Butadiene
- 1996
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 105, s. 10719-10724
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Tidskriftsartikel (refereegranskat)abstract
- The decay of core-excited electronic states in free 1,3 trans butadiene molecules has been studied using high-resolution synchrotron radiation and electron spectrometry. The core-level energy shift between the terminal and central carbon atoms is 0.64 eV making selective excitation of core electrons from these atoms possible. Resonant excitation to the au(*) valence state leads to autoionizing decay channels which proceed according to the atomic site in the molecule. The radiationless decay is localized, and certain molecular orbitals are excluded from the decay depending upon the site of the core hole. This phenomenon is confirmed by semiempirical INDO calculations based upon the equivalent core approximation. The vibrational structure of the resonances below the carbon K edge has been measured and fit to extract vibrational energies and intensities, chemical shifts, and the lifetimes of the centrally and terminally excited states. The C 1s spectrum is also measured with vibrational resolution and the energies of the normal vibrational modes are extracted. The bond lengths are derived by application of a linear coupling analysis.
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| 6. |
- Sorensen, SL, et al.
(författare)
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Site-selective participator decay of core-excited butadiene
- 1996
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Ingår i: JOURNAL OF CHEMICAL PHYSICS. - 0021-9606. ; 105:24, s. 10719-10724
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- The decay of core-excited electronic states in free 1,3 trans butadiene molecules has been studied using high-resolution synchrotron radiation and electron spectrometry. The core-level energy Shift between the terminal and central carbon atoms is 0.64 eV
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| 7. |
- Agback, M, et al.
(författare)
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Theoretical studies of proton transfer reactions in 1-methylindene
- 1998
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Ingår i: ACTA CHEMICA SCANDINAVICA. - 0904-213X. ; 52:5, s. 541-548
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Tidskriftsartikel (refereegranskat)abstract
- The base-catalysed 1,3-proton transfer reactions in 1-methylindene have been studied theoretically in polar (water) and unpolar (cyclohexane) solvents, respectively, for two different choices of bases, namely ammonia and trimethylamine (TMA), using the SM
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| 8. |
- Bergstrom, R, et al.
(författare)
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Comparative study of DFT methods applied to small titanium oxygen compounds
- 1996
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Ingår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - 0020-7608. ; 59:6, s. 427-443
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- The performance of a number of different local and nonlocal density functional theory (DFT) methods has been investigated for some small titanium-oxygen systems. Equilibrium geometries, ionization potentials, dipole moments, atomization energies, and harm
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| 9. |
- Bustad, J, et al.
(författare)
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Semiempirical configuration interaction calculations of XPS shake-up satellites in Ni(CO)(4)
- 1998
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Ingår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - 0020-7608. ; 69:5, s. 649-657
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- INDO/CI calculations were used to analyze the Cls and Ols shake-up spectra of nickel tetracarbonyl, Ni(CO)(4). The satellite structure in both cases is dominated by excitations from metal-ligand bonding (2 Pi(b)) to metal-ligand antibonding (2 Pi(n)) orbi
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| 10. |
- Edvardsson, D, et al.
(författare)
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Calculation of predissociation rates in O-2(2+) by ab initio MRD-CI methods
- 1998
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Ingår i: CHEMICAL PHYSICS. - 0301-0104. ; 229:2-3, s. 203-216
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Tidskriftsartikel (övrigt vetenskapligt/konstnärligt)abstract
- The dissociation mechanisms of different metastable states in O-2(2+) have been investigated theoretically. Spin-orbit coupling matrix elements have been determined using ab initio configuration interaction (CI) wave functions and employing both one-and t
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