X-ray absorption spectra of SiF4 and Si(CH3)4 in the Si K-shell excitation region
Creators
- 1. Department of Chemistry, Hiroshima University, Higashi-Hiroshima 739-8526 (Japan)
- 2. Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba 305-0801 (Japan)
- 3. Department of Chemistry, Faculty of Science, Ehime University, Matsuyama 790-8577 (Japan)
- 4. Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577 (Japan)
- 5. Japan Synchrotron Radiation Research Institute/SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun 679-5198 (Japan)
Description
X-ray photo-absorption (XA) spectra of SiF4 and Si(CH3)4 have been measured in the Si K-shell transition region using monochromatized undulator radiation and theoretical calculations have been performed within the framework of density functional theory. For SiF4 main peak structures of the XA spectrum have been reproduced well with the calculation. Further we theoretically simulated a small peak of Si:1s→6a1 excitation, by sampling distorted geometries using classical trajectory calculations at the ground state, which is a forbidden transition under the dipole selection rule. For Si(CH3)4 only one peak was observed and reproduced well with the calculation, which was ascribed to the characteristic of broad Rydberg orbitals coupled with valence orbitals.
Availability note (English)
Available from http://dx.doi.org/10.1088/1742-6596/235/1/012018Additional details
Identifiers
Publishing Information
- Journal Title
- Journal of Physics. Conference Series (Online)
- Journal Volume
- 235
- Journal Issue
- 1
- Journal Page Range
- [8 p.]
- ISSN
- 1742-6596
Conference
- Title
- International workshop on electronic spectroscopy for gas-phase molecules and solid surfaces
- Acronym
- IWES2009
- Dates
- 12-15 Oct 2009
- Place
- Matsushima (Japan)
INIS
- Country of Publication
- United Kingdom
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 42047158
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- ABSORPTION; ABSORPTION SPECTRA; DENSITY FUNCTIONAL METHOD; DIPOLES; EXCITATION; FORBIDDEN TRANSITIONS; GROUND STATES; K SHELL; RYDBERG STATES; SELECTION RULES; SILICON FLUORIDES; SIMULATION; WIGGLER MAGNETS; X-RAY SPECTRA
- Descriptors DEC
- CALCULATION METHODS; ELECTRONIC STRUCTURE; ENERGY LEVELS; ENERGY-LEVEL TRANSITIONS; EQUIPMENT; EXCITED STATES; FLUORIDES; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; MAGNETS; MULTIPOLES; SILICON COMPOUNDS; SILICON HALIDES; SORPTION; SPECTRA; VARIATIONAL METHODS