A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3
We report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C2H3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potentia...
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Veröffentlicht in: | The Journal of chemical physics 2017-06, Vol.146 (22), p.224307-224307 |
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description | We report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C2H3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C2H3. All well converged 158 vibrational bands up to 3200 cm−1 are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C2H3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C2H3 without the requirement of explicit wavefunctions. |
doi_str_mv | 10.1063/1.4985183 |
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The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C2H3. All well converged 158 vibrational bands up to 3200 cm−1 are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C2H3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C2H3 without the requirement of explicit wavefunctions.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.4985183</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Melville: American Institute of Physics</publisher><subject>Bend strength ; Energy levels ; Mathematical analysis ; Multilayers ; Physics ; Potential energy ; Quantum mechanics ; Splitting ; Vibration analysis ; Vibrational spectra ; Vinyl radical ; Wave functions</subject><ispartof>The Journal of chemical physics, 2017-06, Vol.146 (22), p.224307-224307</ispartof><rights>Author(s)</rights><rights>2017 Author(s). 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The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C2H3. All well converged 158 vibrational bands up to 3200 cm−1 are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C2H3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C2H3 without the requirement of explicit wavefunctions.</description><subject>Bend strength</subject><subject>Energy levels</subject><subject>Mathematical analysis</subject><subject>Multilayers</subject><subject>Physics</subject><subject>Potential energy</subject><subject>Quantum mechanics</subject><subject>Splitting</subject><subject>Vibration analysis</subject><subject>Vibrational spectra</subject><subject>Vinyl radical</subject><subject>Wave functions</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp9kUFLAzEQhYMoWKsH_0HAiwpbJ8luNnssRa1Q8KLnJZtNSko22ybZSv-9W-vJg6cZHt8MvPcQuiUwI8DZE5nllSiIYGdoQkBUWckrOEcTAEqyigO_RFcxbgCAlDSfoK85Dnbdh36I2AzOZa3ttI-299Lh3SB9GjrcHrzsrIo4pqE94N7gNHivnfVrHLfOpnTcRjn0e9sEmU7nMcmk41HfW39wOMjWqlFf0CW7RhdGuqhvfucUfb48fyyW2er99W0xX2WKcUiZLCrRGNNokueqpEYo1gqpGjCtYopAUQhohYBSsIZSboomV9QoqIxSTFBgU3R_-rsN_W7QMdWdjUo7J70ePdek4qXgDHg-ond_0E0_hNFIrCkhnJACKjpSDydKhT7GoE29DbaT4VATqI8V1KT-rWBkH09sVDb9pPIP_A37qYdx</recordid><startdate>20170614</startdate><enddate>20170614</enddate><creator>Yu, Hua-Gen</creator><creator>Song, Hongwei</creator><creator>Yang, Minghui</creator><general>American Institute of Physics</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-9434-954X</orcidid></search><sort><creationdate>20170614</creationdate><title>A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3</title><author>Yu, Hua-Gen ; Song, Hongwei ; Yang, Minghui</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c360t-a598bffbe144c72f8c3d8acb0fdc3c105580d880783b226f5b4c2fc09fcc38203</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Bend strength</topic><topic>Energy levels</topic><topic>Mathematical analysis</topic><topic>Multilayers</topic><topic>Physics</topic><topic>Potential energy</topic><topic>Quantum mechanics</topic><topic>Splitting</topic><topic>Vibration analysis</topic><topic>Vibrational spectra</topic><topic>Vinyl radical</topic><topic>Wave functions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yu, Hua-Gen</creatorcontrib><creatorcontrib>Song, Hongwei</creatorcontrib><creatorcontrib>Yang, Minghui</creatorcontrib><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>Yu, Hua-Gen</au><au>Song, Hongwei</au><au>Yang, Minghui</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3</atitle><jtitle>The Journal of chemical physics</jtitle><date>2017-06-14</date><risdate>2017</risdate><volume>146</volume><issue>22</issue><spage>224307</spage><epage>224307</epage><pages>224307-224307</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>We report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C2H3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C2H3. All well converged 158 vibrational bands up to 3200 cm−1 are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C2H3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C2H3 without the requirement of explicit wavefunctions.</abstract><cop>Melville</cop><pub>American Institute of Physics</pub><doi>10.1063/1.4985183</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0002-9434-954X</orcidid><oa>free_for_read</oa></addata></record> |
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subjects | Bend strength Energy levels Mathematical analysis Multilayers Physics Potential energy Quantum mechanics Splitting Vibration analysis Vibrational spectra Vinyl radical Wave functions |
title | A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3 |
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