Details
| Original language | English |
|---|---|
| Title of host publication | Computational Methods in Science and Engineering - Theory and Computation |
| Subtitle of host publication | Old Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007 |
| Pages | 570-575 |
| Number of pages | 6 |
| Edition | 1 |
| Publication status | Published - 3 Dec 2007 |
| Externally published | Yes |
| Event | 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece Duration: 25 Sept 2007 → 30 Sept 2007 |
Publication series
| Name | AIP Conference Proceedings |
|---|---|
| Number | 1 |
| Volume | 963 |
| ISSN (Print) | 0094-243X |
| ISSN (electronic) | 1551-7616 |
Abstract
Recently Itatani et al. [Nature 432, 876 (2004)] introduced the new concept of molecular orbital tomography, where high harmonic generation (HHG) is used to image electronic wave functions. We describe an alternative reconstruction form, using momentum instead of dipole matrix elements for the electron recombination step in HHG. We show that using this velocity-form reconstruction, one obtains better results than using the original length-form reconstruction. We provide numerical evidence for our claim that one has to resort to extremely short pulses to perform the reconstruction for an orbital with arbitrary symmetry. The numerical evidence is based on the exact solution of the time-dependent Schrodinger equation for 2D model systems to simulate the experiment. Furthermore we show that in the case of cylindrically symmetric orbitals, such as the N2 orbital that was reconstructed in the original work, one can obtain the full 3D wave fimction and not only a 2D projection of it.
Keywords
- Error reduction, Femtosecond pulses, High harmonic generation, Molecular orbital tomography
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
Cite this
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Computational Methods in Science and Engineering - Theory and Computation: Old Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007. 1. ed. 2007. p. 570-575 (AIP Conference Proceedings; Vol. 963, No. 1).
Research output: Chapter in book/report/conference proceeding › Conference contribution › Research › peer review
}
TY - GEN
T1 - Tomographic imaging of molecular orbitals in length and velocity form
AU - Van Der Zwan, Elmar V.
AU - Lein, Manfred
N1 - Copyright: Copyright 2010 Elsevier B.V., All rights reserved.
PY - 2007/12/3
Y1 - 2007/12/3
N2 - Recently Itatani et al. [Nature 432, 876 (2004)] introduced the new concept of molecular orbital tomography, where high harmonic generation (HHG) is used to image electronic wave functions. We describe an alternative reconstruction form, using momentum instead of dipole matrix elements for the electron recombination step in HHG. We show that using this velocity-form reconstruction, one obtains better results than using the original length-form reconstruction. We provide numerical evidence for our claim that one has to resort to extremely short pulses to perform the reconstruction for an orbital with arbitrary symmetry. The numerical evidence is based on the exact solution of the time-dependent Schrodinger equation for 2D model systems to simulate the experiment. Furthermore we show that in the case of cylindrically symmetric orbitals, such as the N2 orbital that was reconstructed in the original work, one can obtain the full 3D wave fimction and not only a 2D projection of it.
AB - Recently Itatani et al. [Nature 432, 876 (2004)] introduced the new concept of molecular orbital tomography, where high harmonic generation (HHG) is used to image electronic wave functions. We describe an alternative reconstruction form, using momentum instead of dipole matrix elements for the electron recombination step in HHG. We show that using this velocity-form reconstruction, one obtains better results than using the original length-form reconstruction. We provide numerical evidence for our claim that one has to resort to extremely short pulses to perform the reconstruction for an orbital with arbitrary symmetry. The numerical evidence is based on the exact solution of the time-dependent Schrodinger equation for 2D model systems to simulate the experiment. Furthermore we show that in the case of cylindrically symmetric orbitals, such as the N2 orbital that was reconstructed in the original work, one can obtain the full 3D wave fimction and not only a 2D projection of it.
KW - Error reduction
KW - Femtosecond pulses
KW - High harmonic generation
KW - Molecular orbital tomography
UR - http://www.scopus.com/inward/record.url?scp=42549111152&partnerID=8YFLogxK
U2 - 10.1063/1.2827043
DO - 10.1063/1.2827043
M3 - Conference contribution
AN - SCOPUS:42549111152
SN - 9780735404779
T3 - AIP Conference Proceedings
SP - 570
EP - 575
BT - Computational Methods in Science and Engineering - Theory and Computation
T2 - 5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
Y2 - 25 September 2007 through 30 September 2007
ER -