Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules
We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forb...
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| Veröffentlicht in: | The Journal of chemical physics 2010-11, Vol.133 (17), p.174111-174111-6 |
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| container_end_page | 174111-6 |
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| container_issue | 17 |
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| container_title | The Journal of chemical physics |
| container_volume | 133 |
| creator | Sakko, Arto Rubio, Angel Hakala, Mikko Hämäläinen, Keijo |
| description | We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevector. The method provides a novel analysis tool for spectroscopic methods such as inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and
CF
3
Cl
and make a comparison with experimental results. |
| doi_str_mv | 10.1063/1.3503594 |
| format | Article |
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CF
3
Cl
and make a comparison with experimental results.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.3503594</identifier><identifier>PMID: 21054010</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Algorithms ; AROMATICS ; ATOMIC AND MOLECULAR PHYSICS ; BENZENE ; CALCULATION METHODS ; COHERENT SCATTERING ; COLLISIONS ; COMPARATIVE EVALUATIONS ; DENSITY FUNCTIONAL METHOD ; DIFFRACTION ; DIPOLES ; DISPERSIONS ; ELECTRON COLLISIONS ; ELECTRON SPECTROSCOPY ; ELECTRON-MOLECULE COLLISIONS ; ELECTRONS ; ELEMENTARY PARTICLES ; EMISSION SPECTRA ; ENERGY-LEVEL TRANSITIONS ; ENERGY-LOSS SPECTROSCOPY ; EVALUATION ; EXCITATION ; FERMIONS ; FUNCTIONS ; HYDROCARBONS ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; LEPTONS ; Models, Chemical ; MOLECULE COLLISIONS ; MOLECULES ; MULTIPOLES ; Nanostructures - analysis ; Nanostructures - chemistry ; ORGANIC COMPOUNDS ; Quantum Theory ; RESPONSE FUNCTIONS ; SCATTERING ; Scattering, Small Angle ; SPECTRA ; SPECTROSCOPY ; Spectroscopy, Electron Energy-Loss ; TIME DEPENDENCE ; Time Factors ; VARIATIONAL METHODS ; X-RAY DIFFRACTION ; X-RAY SPECTRA</subject><ispartof>The Journal of chemical physics, 2010-11, Vol.133 (17), p.174111-174111-6</ispartof><rights>2010 American Institute of Physics</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c402t-d623163d73ad6d63c900d0450d371f3aa6c79ae87999e04bb3b7858248ebec93</citedby><cites>FETCH-LOGICAL-c402t-d623163d73ad6d63c900d0450d371f3aa6c79ae87999e04bb3b7858248ebec93</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,780,784,794,885,1558,4510,27923,27924</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/21054010$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/21559943$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Sakko, Arto</creatorcontrib><creatorcontrib>Rubio, Angel</creatorcontrib><creatorcontrib>Hakala, Mikko</creatorcontrib><creatorcontrib>Hämäläinen, Keijo</creatorcontrib><title>Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevector. The method provides a novel analysis tool for spectroscopic methods such as inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and
CF
3
Cl
and make a comparison with experimental results.</description><subject>Algorithms</subject><subject>AROMATICS</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>BENZENE</subject><subject>CALCULATION METHODS</subject><subject>COHERENT SCATTERING</subject><subject>COLLISIONS</subject><subject>COMPARATIVE EVALUATIONS</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>DIFFRACTION</subject><subject>DIPOLES</subject><subject>DISPERSIONS</subject><subject>ELECTRON COLLISIONS</subject><subject>ELECTRON SPECTROSCOPY</subject><subject>ELECTRON-MOLECULE COLLISIONS</subject><subject>ELECTRONS</subject><subject>ELEMENTARY PARTICLES</subject><subject>EMISSION SPECTRA</subject><subject>ENERGY-LEVEL TRANSITIONS</subject><subject>ENERGY-LOSS SPECTROSCOPY</subject><subject>EVALUATION</subject><subject>EXCITATION</subject><subject>FERMIONS</subject><subject>FUNCTIONS</subject><subject>HYDROCARBONS</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>LEPTONS</subject><subject>Models, Chemical</subject><subject>MOLECULE COLLISIONS</subject><subject>MOLECULES</subject><subject>MULTIPOLES</subject><subject>Nanostructures - analysis</subject><subject>Nanostructures - chemistry</subject><subject>ORGANIC COMPOUNDS</subject><subject>Quantum Theory</subject><subject>RESPONSE FUNCTIONS</subject><subject>SCATTERING</subject><subject>Scattering, Small Angle</subject><subject>SPECTRA</subject><subject>SPECTROSCOPY</subject><subject>Spectroscopy, Electron Energy-Loss</subject><subject>TIME DEPENDENCE</subject><subject>Time Factors</subject><subject>VARIATIONAL METHODS</subject><subject>X-RAY DIFFRACTION</subject><subject>X-RAY SPECTRA</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp1kc1u3CAURlHUKJmmXfQFKqQuqi6cXgzGZlMpivonRepm9gjDdYfKBsdgqfP2wZlpdt3AgsOn795DyDsGtwwk_8xueQO8UeKC7Bh0qmqlgldkB1CzSkmQ1-R1Sn8AgLW1uCLXNYNGAIMdedz7CSuHMwaHIdNyJJ-PdFiDzT4GM1Izz0s09kCHuNB8QGrNaNfRbM80DtQHHE3K3tK_1WKONFmTMy4-_KZpRpsXs1FTHLH8wvSGXA5mTPj2fN-Q_bev-_sf1cOv7z_v7x4qK6DOlZM1Z5K7lhsnneRWATgQDTjesoEbI22rDHatUgpB9D3v267patFhj1bxG_LhFBtLNZ2sz2gPNoZQGumaNY1Sghfq44kqIz6umLKefLI4jiZgXJPuoBOS1Q0r5KcTaZeY0oKDnhc_meWoGejNgmb6bKGw78-paz-heyH_rb0AX07A1ut5kf9P2wTpF0H6WRB_AhrRl9o</recordid><startdate>20101107</startdate><enddate>20101107</enddate><creator>Sakko, Arto</creator><creator>Rubio, Angel</creator><creator>Hakala, Mikko</creator><creator>Hämäläinen, Keijo</creator><general>American Institute of Physics</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>OTOTI</scope></search><sort><creationdate>20101107</creationdate><title>Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules</title><author>Sakko, Arto ; Rubio, Angel ; Hakala, Mikko ; Hämäläinen, Keijo</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c402t-d623163d73ad6d63c900d0450d371f3aa6c79ae87999e04bb3b7858248ebec93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Algorithms</topic><topic>AROMATICS</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>BENZENE</topic><topic>CALCULATION METHODS</topic><topic>COHERENT SCATTERING</topic><topic>COLLISIONS</topic><topic>COMPARATIVE EVALUATIONS</topic><topic>DENSITY FUNCTIONAL METHOD</topic><topic>DIFFRACTION</topic><topic>DIPOLES</topic><topic>DISPERSIONS</topic><topic>ELECTRON COLLISIONS</topic><topic>ELECTRON SPECTROSCOPY</topic><topic>ELECTRON-MOLECULE COLLISIONS</topic><topic>ELECTRONS</topic><topic>ELEMENTARY PARTICLES</topic><topic>EMISSION SPECTRA</topic><topic>ENERGY-LEVEL TRANSITIONS</topic><topic>ENERGY-LOSS SPECTROSCOPY</topic><topic>EVALUATION</topic><topic>EXCITATION</topic><topic>FERMIONS</topic><topic>FUNCTIONS</topic><topic>HYDROCARBONS</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>LEPTONS</topic><topic>Models, Chemical</topic><topic>MOLECULE COLLISIONS</topic><topic>MOLECULES</topic><topic>MULTIPOLES</topic><topic>Nanostructures - analysis</topic><topic>Nanostructures - chemistry</topic><topic>ORGANIC COMPOUNDS</topic><topic>Quantum Theory</topic><topic>RESPONSE FUNCTIONS</topic><topic>SCATTERING</topic><topic>Scattering, Small Angle</topic><topic>SPECTRA</topic><topic>SPECTROSCOPY</topic><topic>Spectroscopy, Electron Energy-Loss</topic><topic>TIME DEPENDENCE</topic><topic>Time Factors</topic><topic>VARIATIONAL METHODS</topic><topic>X-RAY DIFFRACTION</topic><topic>X-RAY SPECTRA</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sakko, Arto</creatorcontrib><creatorcontrib>Rubio, Angel</creatorcontrib><creatorcontrib>Hakala, Mikko</creatorcontrib><creatorcontrib>Hämäläinen, Keijo</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>OSTI.GOV</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sakko, Arto</au><au>Rubio, Angel</au><au>Hakala, Mikko</au><au>Hämäläinen, Keijo</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2010-11-07</date><risdate>2010</risdate><volume>133</volume><issue>17</issue><spage>174111</spage><epage>174111-6</epage><pages>174111-174111-6</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We apply time-dependent density functional theory to study the valence electron excitations of molecules and generalize the typically used time-propagation scheme and Casida's method to calculate the full wavevector dependent response function. This allows the computational study of dipole-forbidden valence electron transitions and the dispersion of spectral weight as a function of the wavevector. The method provides a novel analysis tool for spectroscopic methods such as inelastic x-ray scattering and electron energy loss spectroscopy. We present results for benzene and
CF
3
Cl
and make a comparison with experimental results.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>21054010</pmid><doi>10.1063/1.3503594</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| source | MEDLINE; AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | Algorithms AROMATICS ATOMIC AND MOLECULAR PHYSICS BENZENE CALCULATION METHODS COHERENT SCATTERING COLLISIONS COMPARATIVE EVALUATIONS DENSITY FUNCTIONAL METHOD DIFFRACTION DIPOLES DISPERSIONS ELECTRON COLLISIONS ELECTRON SPECTROSCOPY ELECTRON-MOLECULE COLLISIONS ELECTRONS ELEMENTARY PARTICLES EMISSION SPECTRA ENERGY-LEVEL TRANSITIONS ENERGY-LOSS SPECTROSCOPY EVALUATION EXCITATION FERMIONS FUNCTIONS HYDROCARBONS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY LEPTONS Models, Chemical MOLECULE COLLISIONS MOLECULES MULTIPOLES Nanostructures - analysis Nanostructures - chemistry ORGANIC COMPOUNDS Quantum Theory RESPONSE FUNCTIONS SCATTERING Scattering, Small Angle SPECTRA SPECTROSCOPY Spectroscopy, Electron Energy-Loss TIME DEPENDENCE Time Factors VARIATIONAL METHODS X-RAY DIFFRACTION X-RAY SPECTRA |
| title | Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules |
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