All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties
Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociatio...
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| Veröffentlicht in: | Journal of molecular modeling 2020-04, Vol.26 (5), p.95-95, Article 95 |
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| container_title | Journal of molecular modeling |
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| creator | Ferreira, I. B. Campos, C. T. Jorge, F. E. |
| description | Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociation energies, harmonic vibrational frequencies, adiabatic ionization potentials, adiabatic electron affinities, and dipole moments for CaH, SrH, and BaH are computed. These results agree well with the most recent experimental and benchmark theoretical data published in the literature. The DKH mean dipole polarizabilities reported in this work for some elements are close to the recommended values. Scalar relativistic effects are also estimated. |
| doi_str_mv | 10.1007/s00894-020-04365-w |
| format | Article |
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B. ; Campos, C. T. ; Jorge, F. E.</creator><creatorcontrib>Ferreira, I. B. ; Campos, C. T. ; Jorge, F. E.</creatorcontrib><description>Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociation energies, harmonic vibrational frequencies, adiabatic ionization potentials, adiabatic electron affinities, and dipole moments for CaH, SrH, and BaH are computed. These results agree well with the most recent experimental and benchmark theoretical data published in the literature. The DKH mean dipole polarizabilities reported in this work for some elements are close to the recommended values. Scalar relativistic effects are also estimated.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-020-04365-w</identifier><identifier>PMID: 32266481</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Adiabatic flow ; Barium ; Calcium ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Dipole moments ; Ionization potentials ; Lanthanides ; Molecular Medicine ; Molecular properties ; Original Paper ; Relativistic effects ; Strontium ; Theoretical and Computational Chemistry</subject><ispartof>Journal of molecular modeling, 2020-04, Vol.26 (5), p.95-95, Article 95</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><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c375t-b30f74a489918b1927d82de51951e0c78d1d4859a2192fc2c98dc4cd0dbcec0a3</citedby><cites>FETCH-LOGICAL-c375t-b30f74a489918b1927d82de51951e0c78d1d4859a2192fc2c98dc4cd0dbcec0a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-020-04365-w$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-020-04365-w$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,777,781,27905,27906,41469,42538,51300</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/32266481$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Ferreira, I. B.</creatorcontrib><creatorcontrib>Campos, C. T.</creatorcontrib><creatorcontrib>Jorge, F. E.</creatorcontrib><title>All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><addtitle>J Mol Model</addtitle><description>Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociation energies, harmonic vibrational frequencies, adiabatic ionization potentials, adiabatic electron affinities, and dipole moments for CaH, SrH, and BaH are computed. These results agree well with the most recent experimental and benchmark theoretical data published in the literature. The DKH mean dipole polarizabilities reported in this work for some elements are close to the recommended values. Scalar relativistic effects are also estimated.</description><subject>Adiabatic flow</subject><subject>Barium</subject><subject>Calcium</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>Dipole moments</subject><subject>Ionization potentials</subject><subject>Lanthanides</subject><subject>Molecular Medicine</subject><subject>Molecular properties</subject><subject>Original Paper</subject><subject>Relativistic effects</subject><subject>Strontium</subject><subject>Theoretical and Computational Chemistry</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNp9kUFv1DAQhS0EoqvSP8ABWeLCYQNjx0lsbmUFFKkSB-AcOfakdZXYwXa04r_wY3E3BSQOnObwvvdm7EfIcwavGUD3JgFIJSrgUIGo26Y6PiI7UEJWDfD6MdmxlkHFlYAzcpHSHQAw3rQN50_JWc152wrJduTn5TRVOKHJMXg66OQSTZgT1evNjD6jpUeXb6l147gmpOPqTXbBJzqGSK9wTw96T7_EPX1XpvaWTtrnW-2dxfSW6mWZnNH3Duo8NXoy66S3gDBSncPszMk2h3JE0SJdYlgwZofpGXky6inhxcM8J98-vP96uKquP3_8dLi8rkzdNbkaahg7oYVUismBKd5ZyS02TDUMwXTSMitkozQv2mi4UdIaYSzYwaABXZ-TV1tuWf19xZT72SWDU3kKhjX1vJZdq8q3i4K-_Ae9C2v05boTxSV0NS8U3ygTQ0oRx36JbtbxR8-gv6-v3-rrS339qb7-WEwvHqLXYUb7x_K7rALUG5CK5G8w_t39n9hfbQOm-A</recordid><startdate>20200407</startdate><enddate>20200407</enddate><creator>Ferreira, I. B.</creator><creator>Campos, C. T.</creator><creator>Jorge, F. E.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20200407</creationdate><title>All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties</title><author>Ferreira, I. B. ; Campos, C. T. ; Jorge, F. E.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c375t-b30f74a489918b1927d82de51951e0c78d1d4859a2192fc2c98dc4cd0dbcec0a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Adiabatic flow</topic><topic>Barium</topic><topic>Calcium</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>Dipole moments</topic><topic>Ionization potentials</topic><topic>Lanthanides</topic><topic>Molecular Medicine</topic><topic>Molecular properties</topic><topic>Original Paper</topic><topic>Relativistic effects</topic><topic>Strontium</topic><topic>Theoretical and Computational Chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ferreira, I. B.</creatorcontrib><creatorcontrib>Campos, C. T.</creatorcontrib><creatorcontrib>Jorge, F. E.</creatorcontrib><collection>PubMed</collection><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>Ferreira, I. B.</au><au>Campos, C. T.</au><au>Jorge, F. E.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><addtitle>J Mol Model</addtitle><date>2020-04-07</date><risdate>2020</risdate><volume>26</volume><issue>5</issue><spage>95</spage><epage>95</epage><pages>95-95</pages><artnum>95</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>Non-relativistic and Douglas-Kroll-Hess (DKH) basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides are generated. These sets are appropriated to describe electrons away from the nuclei. Using the DKH augmented sets along with the B3LYP functional, bond lengths, dissociation energies, harmonic vibrational frequencies, adiabatic ionization potentials, adiabatic electron affinities, and dipole moments for CaH, SrH, and BaH are computed. These results agree well with the most recent experimental and benchmark theoretical data published in the literature. The DKH mean dipole polarizabilities reported in this work for some elements are close to the recommended values. Scalar relativistic effects are also estimated.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>32266481</pmid><doi>10.1007/s00894-020-04365-w</doi><tpages>1</tpages></addata></record> |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Adiabatic flow Barium Calcium Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Dipole moments Ionization potentials Lanthanides Molecular Medicine Molecular properties Original Paper Relativistic effects Strontium Theoretical and Computational Chemistry |
| title | All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties |
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