The intricate dance of electrons, photons, and ions when matter responds to light. Yusheng Dou and Roland E. Allen Texas A&M University
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1 The intricate dance of electrons, photons, and ions when matter responds to light Yusheng Dou and Roland E. Allen Texas A&M University
2 This talk is based on papers at our web site, In the first 25 minutes, the model and algorithms will be described, and in the last 25 minutes some results will be presented. The results for organic molecules show an elegant interdependence of the various electronic and vibrational degrees of freedom, with a simple physical and chemical interpretation. Since our model is based on standard approximations, it is edifying to consider each of these approximations, and to discuss its potential problems, potential extensions, and relevance in the present context: 1. The atomic nuclei are treated as positive point charges. 2. The treatment is nonrelativistic. 3. The nuclear motion is treated classically. 4. The radiation field is treated classically. 5. The electrons are treated in a time-dependent mean-field picture, with many-body effects neglected. 6. Only the valence electrons are treated, with the inner electrons plus nucleus represented as an inert core. 7. The basis functions are atomic orbitals. 8. The spin-orbit interaction, exchange interaction, and other spin-dependent interactions are neglected. 9. The calculations are not explicitly self-consistent,and there is no explicit Coulomb repulsion. 10. The Hamiltonian matrix elements and core-core repulsion are determined from calculations involving pairs of atoms. 11. The Peierls substitution is used to couple the electrons to the radiation field. 12. The influence of a larger environment is not included. For example, even with approximations 3 and 4 one still observes "n-photon" and "n-phonon" processes. On the other hand, approximation 3 implies difficulties that are, in a sense, related to the "Schrödinger cat" paradox.
3 Overview The response of matter to fast intense laser pulses is a current frontier of science. New discoveries often result from the ability to explore a new regime. Here one is exploring both short time scales (below one hundred femtoseconds) and high intensities (above one terawatt/cm 2 ). The standard approximations of theoretical physics and chemistry break down under these conditions, and both electrons and atoms exhibit new kinds of behavior. Computer simulations show processes in microscopic detail, and reveal properties that are experimentally inaccessible.
4 How the simulations are performed: ion and electron dynamics
5 How the simulations are performed: coupling of electrons to laser pulse
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24 photoisomerization in chemistry and biology The primary process in vision is photoisomerization of retinal molecules in the eye. We have not yet performed a simulation for this molecule, but we have observed and extensively studied the similar photoisomerization of butadiene and stilbene. In this first butadiene simulation by Ben Torralva, the photon energy was 2.0 ev, the fluence 0.36 kj/m 2, and the pulse duration 15 fs FWHM. The more extensive results of Yusheng Dou will be shown later.
25 When a photon of light falls onto rhodopsin, the molecule absorbs the energy and the cis-double-bond between C-11 and C-12 in the retinal is temporarily converted into a single bond. This means the molecule can now rotate around this bond, which it does by swivelling through 180. The double bond then reforms and locks the molecule back into position in a trans configuration. Thus the light has isomerised the molecule from cis to trans, and as it did so, it changed the shape of the retinal from curved to straight. Whereas the 11-cis-retinal fitted into the opsin binding site perfectly, all-trans-retinal is the wrong shape. The Schiff base linkage becomes unstable, and the molecule undergoes a series of shape changes to try and better fit the binding site, before eventually breaking free of the opsin altogether. These rapid movements of the retinal are transferred to the protein, and from there into the lipid membrane and nerve cells to which it is attached. This generates nerve impulses which travel along the optic nerve to the brain, and we perceive them as visual signals - sight. The free all-transretinal is then converted back into the cis form by a series of enzyme-catalysed reactions, whereupon is reattaches to another opsin ready for the next photon to begin the process again. In order to see color, we have 3 types of visual receptors, sensitive to red, green and blue light, but the primary molecule involved in all of these is still 11-cis-retinal. The different wavelength sensitivities are due to small variations in sidegroups attached to the opsin protein. The above description is taken from : Henry Rzepa, Wyn Locke (Imperial College), Karl Harrison (Oxford Univerity), Paul May (Bristol University).
26 butadiene: structure and definition of some of the internal coordinates
27 excited state depopulation at avoided crossings (a) Energy variations of HOMO, LUMO, and LUMO+1 orbitals of butadiene molecule with time. The molecule was coupled to a 75 fs FWHM laser pulse centered at 4.2 ev and with a fluence of 1.3 kj/m 2. (b) Electron occupation of LUMO and LUMO+1 orbitals of the butadiene molecule. The laser field coupled to the molecule is the same as in (a)
28 1-photon excitation from LUMO to LUMO+1 Expanded scale of previous figure from 0 to 150 fs.
29 (a) Changes in the torsion angles q, f 1, and f 2 of butadiene molecule during the simulation. (b) Variations of C 1 - C 2 and C 3 - C 4 distances in the butadiene molecule with time. (c) Variations of C 2 - C 3 distance.
30 Variations of carbon-hydrogen bond lengths in the butadiene molecule with time.
31 Variations of C 1 C 2 C 3 and C 2 C 3 C 4 bond angles of the butadiene molecule with time.
32 (a) Electronic energy variation with time. (b) Kinetic energy variation with time.
33 cis-stilbene: structure and definition of some internal coordinates
34 Following a laser pulse, cis-stilbene is greatly distorted, but returns to the cis structure in this simulation.
35 (a) Changes in the torsion angles q, f 1, and f 2 of stilbene molecule during the simulation. (b) Variation of C 6 - C 9 distance in the butadiene molecule with time.
36 (a) Energy variations of HOMO, LUMO and LUMO+1 orbitals of stilbene molecule with time. The molecule was coupled to a 150 fs FWHM laser pulse centered at 3.88 ev and with a fluence of 0.65 kj/m 2. (b) Electron occupation of LUMO orbital of the stilbene molecule. The laser field coupled to the molecule is the same as in (a).
37 (a) Variations of C 7 - C 8 bond length in the stilbene molecule with time. (b) Variations of C 6 - C 7 and C 8 - C 9 bond lengths.
38 QuickTime and a GIF decompressor are needed to see this picture.
39 Photoisomerization: following a laser pulse, cis-stilbene converts to trans-stilbene in this simulation.
40 (a) Changes in the torsion angles q, f 1, and f 2 of stilbene molecule during the simulation. (b) Variation of C 6 - C 9 distance in the butadiene molecule with time.
41 (a) Energy variations of HOMO, LUMO and LUMO+1 orbitals of stilbene molecule with time. The molecule was coupled to a 150 fs FWHM laser pulse centered at 3.88 ev and with a fluence of 0.65 kj/m 2. (b) Electron occupation of LUMO orbital of the stilbene molecule. The laser field coupled to the molecule is the same as in (a).
42 (a) Variations of C 7 - C 8 bond length in the stilbene molecule with time. (b) Variations of C 6 - C 7 and C 8 - C 9 bond lengths.
43 QuickTime and a GIF decompressor are needed to see this picture.
44 CW from top left: John (Trey) Graves Traian Dumitrica Ben Torralva Yusheng Dou For papers and more detailed information, go to
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