| 1. |
- Abu-samha, M, et al.
(author)
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Lineshapes in carbon 1s photoelectron spectra of methanol clusters
- 2006
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In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084. ; 8:21, s. 2473-2482
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Journal article (peer-reviewed)abstract
- A general protocol for theoretical modeling of inner-shell photoelectron spectra of molecular clusters is presented and applied to C1s spectra of oligomers and medium-sized clusters of methanol. The protocol employs molecular dynamics for obtaining cluster geometries and a polarizable force field for computing site-specific chemical shifts in ionization energy and linewidth. Comparisons to spectra computed from first-principle theories are used to establish the accuracy of the proposed force field approach. The model is used to analyze the C1s photoelectron spectrum of medium-sized clusters in terms of surface and bulk contributions. By treating the surface-to-bulk ratio as an adjustable parameter, satisfactory fits are obtained to experimental C1s spectra of a beam of methanol clusters.
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| 2. |
- Borve, KJ, et al.
(author)
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Molecular-field splitting in S2p photoelectron spectra of dimethyl sulfide and sulfur dichloride
- 1999
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In: CHEMICAL PHYSICS LETTERS. - : ELSEVIER SCIENCE BV. - 0009-2614. ; 310:5-6, s. 439-444
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Journal article (other academic/artistic)abstract
- High-resolution S2p photoelectron spectra have been measured for sulfur dichloride and dimethyl sulfide. By means of efficient fitting procedures and theoretical analyses, the vibrational fine structure has been disentangled from the molecular-field induc
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| 3. |
- deBrito, AN, et al.
(author)
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Auger decay of the molecular field split S 2p core excited states in HS radical
- 1997
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In: JOURNAL OF CHEMICAL PHYSICS. - : AMER INST PHYSICS. - 0021-9606. ; 106:1, s. 18-23
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Journal article (other academic/artistic)abstract
- Using synchrotron radiation, very high resolution electron spectra at the 2p --> 6a(1) and 2p --> 3b(2) resonances of H2S have been recorded. Auger transitions from molecular field split S 2p hole states of HS* fragment, created by fast dissociation of th
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| 4. |
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| 5. |
- Myrseth Oltedal, Velaug, et al.
(author)
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Vibrational structure and vibronic coupling in the carbon 1s photoelectron spectra of benzene and deuterobenzene
- 2002
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In: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084. ; 4:24, s. 5937-5943
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Journal article (peer-reviewed)abstract
- Vibrationally resolved C1s photoelectron spectra of benzene and d(6)-benzene have been recorded using monochromated synchrotron radiation at photon energies of 330 eV. The spectrum of normal benzene displays considerable vibrational structure. Particularly noteworthy is the strong excitation of a combined CCH-bending and CC-stretching mode which splits the main peak into two well-defined maxima. In d(6)-benzene, the vibrational energy levels are less well separated and the vibrational structure is reduced to strong asymmetry of the main peak and a broad tail extending toward higher ionization energy. The recorded spectra are analyzed using first-principle and curve-fitting procedures. A theoretical model that allows for incomplete localization of the core hole, results in very good fits to the experimental spectra of both benzene and d(6)-benzene.
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| 6. |
- Osborne, SJ, et al.
(author)
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The vibrationally resolved C 1 s core photoelectron spectra of methane and ethane
- 1997
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In: JOURNAL OF CHEMICAL PHYSICS. - : AMER INST PHYSICS. - 0021-9606. ; 106:5, s. 1661-1668
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Journal article (other academic/artistic)abstract
- Recent progress in the development of high-resolution electron spectrometers in combination with highly monochromatized undulator radiation has allowed observation of the vibrationally resolved gas-phase C Is photoelectron spectra of methane and ethane. F
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| 7. |
- Saethre, LJ, et al.
(author)
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High-resolution C 1s photoelectron spectra of methane, ethene, propene, and 2-methylpropene
- 1997
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In: PHYSICAL REVIEW A. - : AMER INST PHYSICS. - 1050-2947. ; 55:4, s. 2748-2756
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Journal article (other academic/artistic)abstract
- Vibrational fine structure in the C Is photoelectron spectra of methane, ethene, propene, and 2-methylpropene has been observed using high-resolution synchrotron radiation. The degree of vibrational excitation is found to increase with the number of hydro
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| 8. |
- Saethre, LJ, et al.
(author)
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Markovnikov addition to alkenes. A different view from core-electron spectroscopy and theory
- 1997
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In: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2. - : ROYAL SOC CHEMISTRY. - 0300-9580. ; :4, s. 749-755
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Journal article (other academic/artistic)abstract
- Carbon Is ionization energies for ethene, propene and 2-methylpropene have been measured in the gas phase at high resolution using synchrotron radiation and analysed by means of ab initio calculations. For the first time, resolution is good enough to assi
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| 9. |
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| 10. |
- Thomas, TD, et al.
(author)
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Vibrational structure in the carbon 1s ionization of hydrocarbons: Calculation using electronic structure theory and the equivalent-cores approximation
- 1998
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In: JOURNAL OF CHEMICAL PHYSICS. - : AMER INST PHYSICS. - 0021-9606. ; 109:3, s. 1041-1051
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Journal article (other academic/artistic)abstract
- A simple ab initio procedure is used to calculate the vibrational structure observed in the carbon 1 s ionization of seven hydrocarbons (methane, deuteromethane, ethane, ethene, deuteroethene, ethyne, and deuteroethyne), with good agreement between experi
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