Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex
We perform a study of the molecular anisotropy for the H 2 ⋯H 2 van der Waals system using a spherical harmonics expansion. We use six leading stable configurations to construct our analytical potential energy surface (PES) from ab initio calculations guided qualitatively by the symmetry-adapted per...
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| Veröffentlicht in: | Journal of molecular modeling 2020-10, Vol.26 (10), p.277-277, Article 277 |
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| container_title | Journal of molecular modeling |
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| creator | Barreto, Patricia R. P. Cruz, Ana Claudia P. S. Euclides, Henrique O. Albernaz, Alessandra F. Correa, Eberth |
| description | We perform a study of the molecular anisotropy for the H
2
⋯H
2
van der Waals system using a spherical harmonics expansion. We use six leading stable configurations to construct our analytical potential energy surface (PES) from ab initio calculations guided qualitatively by the symmetry-adapted perturbation theory (SAPT) analyses. We extrapolate the energies of the PES performed at the CCSD(T)/aug-cc-pVnZ (
n
= 2 and 3) levels to the complete basis set (CBS) limit. To best fit the shallow potential energy surface of each leading configuration with the intermolecular distance, it was employed an extended version of the Rydberg potential. To assess the quality of our extrapolated analytical PES, we calculate the second virial coefficients, which are in relatively good agreement with the experimental data. As a result, the spherical harmonics coefficients obtained might be of considerable relevance in spectroscopy and dynamics applications. |
| doi_str_mv | 10.1007/s00894-020-04537-8 |
| format | Article |
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2
⋯H
2
van der Waals system using a spherical harmonics expansion. We use six leading stable configurations to construct our analytical potential energy surface (PES) from ab initio calculations guided qualitatively by the symmetry-adapted perturbation theory (SAPT) analyses. We extrapolate the energies of the PES performed at the CCSD(T)/aug-cc-pVnZ (
n
= 2 and 3) levels to the complete basis set (CBS) limit. To best fit the shallow potential energy surface of each leading configuration with the intermolecular distance, it was employed an extended version of the Rydberg potential. To assess the quality of our extrapolated analytical PES, we calculate the second virial coefficients, which are in relatively good agreement with the experimental data. As a result, the spherical harmonics coefficients obtained might be of considerable relevance in spectroscopy and dynamics applications.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-020-04537-8</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Anisotropy ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Configurations ; Mathematical analysis ; Molecular Medicine ; Original Paper ; Perturbation theory ; Potential energy ; Quality assessment ; Spherical harmonics ; Theoretical and Computational Chemistry ; Virial coefficients ; XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019)</subject><ispartof>Journal of molecular modeling, 2020-10, Vol.26 (10), p.277-277, Article 277</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2020</rights><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2020.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3118-bff40a3a6cef3b295c402a475aae96baff12ff55833e5a455e60e9f7ddb1355d3</citedby><cites>FETCH-LOGICAL-c3118-bff40a3a6cef3b295c402a475aae96baff12ff55833e5a455e60e9f7ddb1355d3</cites><orcidid>0000-0002-8258-8586 ; 0000-0002-3437-0822 ; 0000-0001-8227-2269</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-020-04537-8$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-020-04537-8$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>Barreto, Patricia R. P.</creatorcontrib><creatorcontrib>Cruz, Ana Claudia P. S.</creatorcontrib><creatorcontrib>Euclides, Henrique O.</creatorcontrib><creatorcontrib>Albernaz, Alessandra F.</creatorcontrib><creatorcontrib>Correa, Eberth</creatorcontrib><title>Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>We perform a study of the molecular anisotropy for the H
2
⋯H
2
van der Waals system using a spherical harmonics expansion. We use six leading stable configurations to construct our analytical potential energy surface (PES) from ab initio calculations guided qualitatively by the symmetry-adapted perturbation theory (SAPT) analyses. We extrapolate the energies of the PES performed at the CCSD(T)/aug-cc-pVnZ (
n
= 2 and 3) levels to the complete basis set (CBS) limit. To best fit the shallow potential energy surface of each leading configuration with the intermolecular distance, it was employed an extended version of the Rydberg potential. To assess the quality of our extrapolated analytical PES, we calculate the second virial coefficients, which are in relatively good agreement with the experimental data. As a result, the spherical harmonics coefficients obtained might be of considerable relevance in spectroscopy and dynamics applications.</description><subject>Anisotropy</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Configurations</subject><subject>Mathematical analysis</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Perturbation theory</subject><subject>Potential energy</subject><subject>Quality assessment</subject><subject>Spherical harmonics</subject><subject>Theoretical and Computational Chemistry</subject><subject>Virial coefficients</subject><subject>XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019)</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kEtKA0EQhhtRMMRcwFWDGzej1a95LCWoEQIuVFw2nU51MmEyPXZPxJzBw3gnT2KbCIILV0UV3_9TfIScMrhgAMVlBCgrmQGHDKQSRVYekAFUsswUcHFIBixnkPFKwjEZxbgCAMZVrjgfkOVDt8RQW9PQpQlr39Y20oBdwIhtb_rat9Q72i-Rdr5PpzqR2GJYbGncBGcsUufDDpjwz_ePCaevpqVzDPTZmCZS69ddg28n5MilFUc_c0iebq4fx5Nsen97N76aZlYwVmYz5yQYYXKLTsx4pawEbmShjMEqnxnnGHdOqVIIVEYqhTlg5Yr5fMaEUnMxJOf73i74lw3GXq_raLFpTIt-EzWXUpZFwfIyoWd_0JXfhDZ9l6ikrsiVyhPF95QNPsaATnehXpuw1Qz0t3-996-Tf73zr7-rxT4UE9wuMPxW_5P6AvGliYQ</recordid><startdate>20201001</startdate><enddate>20201001</enddate><creator>Barreto, Patricia R. P.</creator><creator>Cruz, Ana Claudia P. S.</creator><creator>Euclides, Henrique O.</creator><creator>Albernaz, Alessandra F.</creator><creator>Correa, Eberth</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-8258-8586</orcidid><orcidid>https://orcid.org/0000-0002-3437-0822</orcidid><orcidid>https://orcid.org/0000-0001-8227-2269</orcidid></search><sort><creationdate>20201001</creationdate><title>Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex</title><author>Barreto, Patricia R. P. ; Cruz, Ana Claudia P. S. ; Euclides, Henrique O. ; Albernaz, Alessandra F. ; Correa, Eberth</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3118-bff40a3a6cef3b295c402a475aae96baff12ff55833e5a455e60e9f7ddb1355d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Anisotropy</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Configurations</topic><topic>Mathematical analysis</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Perturbation theory</topic><topic>Potential energy</topic><topic>Quality assessment</topic><topic>Spherical harmonics</topic><topic>Theoretical and Computational Chemistry</topic><topic>Virial coefficients</topic><topic>XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Barreto, Patricia R. P.</creatorcontrib><creatorcontrib>Cruz, Ana Claudia P. S.</creatorcontrib><creatorcontrib>Euclides, Henrique O.</creatorcontrib><creatorcontrib>Albernaz, Alessandra F.</creatorcontrib><creatorcontrib>Correa, Eberth</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Barreto, Patricia R. P.</au><au>Cruz, Ana Claudia P. S.</au><au>Euclides, Henrique O.</au><au>Albernaz, Alessandra F.</au><au>Correa, Eberth</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2020-10-01</date><risdate>2020</risdate><volume>26</volume><issue>10</issue><spage>277</spage><epage>277</epage><pages>277-277</pages><artnum>277</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>We perform a study of the molecular anisotropy for the H
2
⋯H
2
van der Waals system using a spherical harmonics expansion. We use six leading stable configurations to construct our analytical potential energy surface (PES) from ab initio calculations guided qualitatively by the symmetry-adapted perturbation theory (SAPT) analyses. We extrapolate the energies of the PES performed at the CCSD(T)/aug-cc-pVnZ (
n
= 2 and 3) levels to the complete basis set (CBS) limit. To best fit the shallow potential energy surface of each leading configuration with the intermolecular distance, it was employed an extended version of the Rydberg potential. To assess the quality of our extrapolated analytical PES, we calculate the second virial coefficients, which are in relatively good agreement with the experimental data. As a result, the spherical harmonics coefficients obtained might be of considerable relevance in spectroscopy and dynamics applications.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-020-04537-8</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0002-8258-8586</orcidid><orcidid>https://orcid.org/0000-0002-3437-0822</orcidid><orcidid>https://orcid.org/0000-0001-8227-2269</orcidid><oa>free_for_read</oa></addata></record> |
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| subjects | Anisotropy Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Configurations Mathematical analysis Molecular Medicine Original Paper Perturbation theory Potential energy Quality assessment Spherical harmonics Theoretical and Computational Chemistry Virial coefficients XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019) |
| title | Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex |
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