A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction
An improved global potential energy surface (PES) for the electronic ground state of the HeLiH+ system is reported. The data points are calculated at the full configuration-interaction level of theory and extrapolated to the complete basis set limit. The fitting procedure implements a combination of...
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| Veröffentlicht in: | The Journal of chemical physics 2024-09, Vol.161 (12) |
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| container_title | The Journal of chemical physics |
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| creator | Rawat, Ajay Mohan Singh Alamgir, Mohammed Goswami, Sugata Mahapatra, Susanta |
| description | An improved global potential energy surface (PES) for the electronic ground state of the HeLiH+ system is reported. The data points are calculated at the full configuration-interaction level of theory and extrapolated to the complete basis set limit. The fitting procedure implements a combination of neural network and Aguado–Paniagua functional forms to fit the ab initio data points. The fitted surface reproduces the ab initio data points accurately in short as well as long ranges and has an overall root mean square error of 1.76 × 10−3 eV (14.21 cm−1) in energy space |
| doi_str_mv | 10.1063/5.0230496 |
| format | Article |
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The data points are calculated at the full configuration-interaction level of theory and extrapolated to the complete basis set limit. The fitting procedure implements a combination of neural network and Aguado–Paniagua functional forms to fit the ab initio data points. The fitted surface reproduces the ab initio data points accurately in short as well as long ranges and has an overall root mean square error of 1.76 × 10−3 eV (14.21 cm−1) in energy space <10 and 9.28 × 10−4 eV (7.48 cm−1) upto 2 eV. The optimized global minimum is also accurately reproduced using the fitted surface. To establish the accuracy of the new PES, dynamics investigation of the He + LiH+(v = 0, j = 0) → LiHe+ + H reaction is performed using the Coriolis coupled quantum mechanical and quasi-classical trajectory methods. The results, such as integral cross sections and rate constants, show the effect of the opening of the collision-induced dissociation (CID) channel at low collision energy and are significantly different from the earlier study of Tacconi et al. [Phys. Chem. Chem. Phys. 14, 637–645 (2012)]. These discrepancies appear to be a result of the treatment of the CID channel in the dynamics calculations, which is excluded from the reactive channel in the current work.</description><identifier>ISSN: 0021-9606</identifier><identifier>ISSN: 1089-7690</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/5.0230496</identifier><identifier>PMID: 39324528</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Data points ; Electron states ; Energy of dissociation ; Neural networks ; Potential energy ; Quantum mechanics ; Rate constants</subject><ispartof>The Journal of chemical physics, 2024-09, Vol.161 (12)</ispartof><rights>Author(s)</rights><rights>2024 Author(s). 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The data points are calculated at the full configuration-interaction level of theory and extrapolated to the complete basis set limit. The fitting procedure implements a combination of neural network and Aguado–Paniagua functional forms to fit the ab initio data points. The fitted surface reproduces the ab initio data points accurately in short as well as long ranges and has an overall root mean square error of 1.76 × 10−3 eV (14.21 cm−1) in energy space <10 and 9.28 × 10−4 eV (7.48 cm−1) upto 2 eV. The optimized global minimum is also accurately reproduced using the fitted surface. To establish the accuracy of the new PES, dynamics investigation of the He + LiH+(v = 0, j = 0) → LiHe+ + H reaction is performed using the Coriolis coupled quantum mechanical and quasi-classical trajectory methods. The results, such as integral cross sections and rate constants, show the effect of the opening of the collision-induced dissociation (CID) channel at low collision energy and are significantly different from the earlier study of Tacconi et al. [Phys. Chem. Chem. Phys. 14, 637–645 (2012)]. These discrepancies appear to be a result of the treatment of the CID channel in the dynamics calculations, which is excluded from the reactive channel in the current work.</description><subject>Data points</subject><subject>Electron states</subject><subject>Energy of dissociation</subject><subject>Neural networks</subject><subject>Potential energy</subject><subject>Quantum mechanics</subject><subject>Rate constants</subject><issn>0021-9606</issn><issn>1089-7690</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp9kcGO0zAQhi0EYsvCgRdAlrjsUrKM7dixkThUK6BIlbjAOXJtp7hKnWI7i_oCPABPwjPxJDhK4cCB00gz33zSzI_QUwI3BAR7xW-AMqiVuIcWBKSqGqHgPloAUFIpAeICPUppDwCkofVDdMEUozWncoF-rnBw3_AuDmOw2PXO5DgEb3DKOjt8HLIL2eseu-Di7oTTGDttHB46vHYbv16-xqug-1P2pkDRHaNLZUNnPwSsi9KHO5ey382dspa_OGxPQR-8SbMGL_Fkwld3-A2Gl3g_lWv86_uPqe-WZb4uam0mxWP0oNN9ck_O9RJ9fvf20-262nx8_-F2takMZTJXDWFUbjtqGyklrS2nIK3QxDIOnbDWCKEEF7QmsNUcrN4qIRtFDWeWbiVjl-hq9h7j8HUsJ7QHn4zrex3cMKaWEVCq4ZLUBX3-D7ofxli-MlEEoOZSTcLrmTJxSCm6rj1Gf9Dx1BJopxhb3p5jLOyzs3HcHpz9S_7JrQAvZiAZPz_7P7bfgEWhqw</recordid><startdate>20240928</startdate><enddate>20240928</enddate><creator>Rawat, Ajay Mohan Singh</creator><creator>Alamgir, Mohammed</creator><creator>Goswami, Sugata</creator><creator>Mahapatra, Susanta</creator><general>American Institute of Physics</general><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/0009-0000-9395-8194</orcidid><orcidid>https://orcid.org/0009-0009-9426-8246</orcidid><orcidid>https://orcid.org/0000-0002-2075-6353</orcidid><orcidid>https://orcid.org/0009-0000-8521-4179</orcidid></search><sort><creationdate>20240928</creationdate><title>A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction</title><author>Rawat, Ajay Mohan Singh ; Alamgir, Mohammed ; Goswami, Sugata ; Mahapatra, Susanta</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c238t-71328bf2d788824d5208d6a1d350f6ddc6696562410ba50dab968792c53d2b833</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Data points</topic><topic>Electron states</topic><topic>Energy of dissociation</topic><topic>Neural networks</topic><topic>Potential energy</topic><topic>Quantum mechanics</topic><topic>Rate constants</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Rawat, Ajay Mohan Singh</creatorcontrib><creatorcontrib>Alamgir, Mohammed</creatorcontrib><creatorcontrib>Goswami, Sugata</creatorcontrib><creatorcontrib>Mahapatra, Susanta</creatorcontrib><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>Rawat, Ajay Mohan Singh</au><au>Alamgir, Mohammed</au><au>Goswami, Sugata</au><au>Mahapatra, Susanta</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2024-09-28</date><risdate>2024</risdate><volume>161</volume><issue>12</issue><issn>0021-9606</issn><issn>1089-7690</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>An improved global potential energy surface (PES) for the electronic ground state of the HeLiH+ system is reported. The data points are calculated at the full configuration-interaction level of theory and extrapolated to the complete basis set limit. The fitting procedure implements a combination of neural network and Aguado–Paniagua functional forms to fit the ab initio data points. The fitted surface reproduces the ab initio data points accurately in short as well as long ranges and has an overall root mean square error of 1.76 × 10−3 eV (14.21 cm−1) in energy space <10 and 9.28 × 10−4 eV (7.48 cm−1) upto 2 eV. The optimized global minimum is also accurately reproduced using the fitted surface. To establish the accuracy of the new PES, dynamics investigation of the He + LiH+(v = 0, j = 0) → LiHe+ + H reaction is performed using the Coriolis coupled quantum mechanical and quasi-classical trajectory methods. The results, such as integral cross sections and rate constants, show the effect of the opening of the collision-induced dissociation (CID) channel at low collision energy and are significantly different from the earlier study of Tacconi et al. [Phys. Chem. Chem. Phys. 14, 637–645 (2012)]. These discrepancies appear to be a result of the treatment of the CID channel in the dynamics calculations, which is excluded from the reactive channel in the current work.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>39324528</pmid><doi>10.1063/5.0230496</doi><tpages>14</tpages><orcidid>https://orcid.org/0009-0000-9395-8194</orcidid><orcidid>https://orcid.org/0009-0009-9426-8246</orcidid><orcidid>https://orcid.org/0000-0002-2075-6353</orcidid><orcidid>https://orcid.org/0009-0000-8521-4179</orcidid></addata></record> |
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| subjects | Data points Electron states Energy of dissociation Neural networks Potential energy Quantum mechanics Rate constants |
| title | A new ground electronic state potential energy surface of HeLiH+: Analytical representation and investigation of the dynamics of He + LiH+ (v = 0, j = 0) → LiHe+ + H reaction |
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