Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation
Photo-dissociation dynamics is simulated for vibrationally pre-excited pyrrole molecules using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. It is found that pre-excitation of N–H bond vibrations facilitates fast direct dis...
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| Veröffentlicht in: | The Journal of chemical physics 2021-03, Vol.154 (10), p.104119-104119 |
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| container_end_page | 104119 |
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| container_issue | 10 |
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| container_title | The Journal of chemical physics |
| container_volume | 154 |
| creator | Makhov, Dmitry V. Shalashilin, Dmitrii V. |
| description | Photo-dissociation dynamics is simulated for vibrationally pre-excited pyrrole molecules using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. It is found that pre-excitation of N–H bond vibrations facilitates fast direct dissociation, which results in a significant increase in the high-energy wing of TKER spectra. The results are in very good agreement with the recent vibrationally mediated photo-dissociation experiment, where the TKER spectrum was measured for pyrrole molecules excited by a combination of IR and UV laser pulses. Calculations for other vibrational modes show that this effect is specific for N–H bond vibrations: Pre-excitation of other modes does not result in any significant changes in TKER spectra. |
| doi_str_mv | 10.1063/5.0040178 |
| format | Article |
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Total kinetic energy release (TKER) spectra and dissociation times are calculated. It is found that pre-excitation of N–H bond vibrations facilitates fast direct dissociation, which results in a significant increase in the high-energy wing of TKER spectra. The results are in very good agreement with the recent vibrationally mediated photo-dissociation experiment, where the TKER spectrum was measured for pyrrole molecules excited by a combination of IR and UV laser pulses. 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Total kinetic energy release (TKER) spectra and dissociation times are calculated. It is found that pre-excitation of N–H bond vibrations facilitates fast direct dissociation, which results in a significant increase in the high-energy wing of TKER spectra. The results are in very good agreement with the recent vibrationally mediated photo-dissociation experiment, where the TKER spectrum was measured for pyrrole molecules excited by a combination of IR and UV laser pulses. Calculations for other vibrational modes show that this effect is specific for N–H bond vibrations: Pre-excitation of other modes does not result in any significant changes in TKER spectra.</description><subject>Cloning</subject><subject>Excitation</subject><subject>Hydrogen bonds</subject><subject>Kinetic energy</subject><subject>Mathematical analysis</subject><subject>Spectra</subject><subject>Ultraviolet lasers</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp90F1LwzAUBuAgis7phX9ACt6o0HmS9PNShl8w8EK9LmlyyjLapSbtcP_erusmKHgVDnl4D-cl5ILChELE78IJQAA0Tg7IiEKS-nGUwiEZATDqpxFEJ-TUuQVAZ1hwTE44jxkDykdEvemqLUWjzdIzhdfM0cOiQNlsppXObf8lSq-26OOX1M1gl71V66WotHQbXa-tNSV69dw0xlfaOSN1r8_IUSFKh-fDOyYfjw_v02d_9vr0Mr2f-TKgSeMXseIp8DzkaUJRJGEeIec5yoBHRYyMhTSPuRAyRa6kkpBwGoUiUHkgolwpPibX29zams8WXZNV2kksS7FE07qMhUCTIKXdkjG5-kUXprXdob0CyljA407dbJW0xjmLRVZbXQm7zihkm-qzMBuq7-zlkNjmFaq93HXdgdstcLsW92Zl7E9SVqviP_x39Te_-Jq3</recordid><startdate>20210314</startdate><enddate>20210314</enddate><creator>Makhov, Dmitry V.</creator><creator>Shalashilin, Dmitrii V.</creator><general>American Institute of Physics</general><scope>AJDQP</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0001-6104-1277</orcidid><orcidid>https://orcid.org/0000-0003-1795-3820</orcidid><orcidid>https://orcid.org/0000000161041277</orcidid><orcidid>https://orcid.org/0000000317953820</orcidid></search><sort><creationdate>20210314</creationdate><title>Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation</title><author>Makhov, Dmitry V. ; Shalashilin, Dmitrii V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c418t-f7d3903b53981ea85b6e33bec436f7e2251b73aac9e3dcdc083165a4db4a6bdd3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Cloning</topic><topic>Excitation</topic><topic>Hydrogen bonds</topic><topic>Kinetic energy</topic><topic>Mathematical analysis</topic><topic>Spectra</topic><topic>Ultraviolet lasers</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Makhov, Dmitry V.</creatorcontrib><creatorcontrib>Shalashilin, Dmitrii V.</creatorcontrib><collection>AIP Open Access Journals</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Makhov, Dmitry V.</au><au>Shalashilin, Dmitrii V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2021-03-14</date><risdate>2021</risdate><volume>154</volume><issue>10</issue><spage>104119</spage><epage>104119</epage><pages>104119-104119</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Photo-dissociation dynamics is simulated for vibrationally pre-excited pyrrole molecules using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. It is found that pre-excitation of N–H bond vibrations facilitates fast direct dissociation, which results in a significant increase in the high-energy wing of TKER spectra. The results are in very good agreement with the recent vibrationally mediated photo-dissociation experiment, where the TKER spectrum was measured for pyrrole molecules excited by a combination of IR and UV laser pulses. 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| ispartof | The Journal of chemical physics, 2021-03, Vol.154 (10), p.104119-104119 |
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| language | eng |
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| source | AIP Journals Complete; Alma/SFX Local Collection |
| subjects | Cloning Excitation Hydrogen bonds Kinetic energy Mathematical analysis Spectra Ultraviolet lasers |
| title | Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation |
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