{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,16]],"date-time":"2026-02-16T20:43:23Z","timestamp":1771274603190,"version":"3.50.1"},"reference-count":26,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2015,2,25]],"date-time":"2015-02-25T00:00:00Z","timestamp":1424822400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003382","name":"Core Research for Evolutional Science and Technology, Japan Science and Technology Agency","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003382","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2015,4,30]]},"abstract":"<jats:p>We investigate the accuracy of two\u2010component Douglas\u2013Kroll\u2013Hess (DKH) methods in calculations of the nuclear volume term (\u2261 lnK<jats:sub>nv<\/jats:sub>) in the isotope fractionation coefficient. lnK<jats:sub>nv<\/jats:sub> is a main term in the chemical equilibrium constant for isotope exchange reactions in heavy element. Previous work based on the four\u2010component method reasonably reproduced experimental lnK<jats:sub>nv<\/jats:sub> values of uranium isotope exchange. In this work, we compared uranium reaction lnK<jats:sub>nv<\/jats:sub> values obtained from the two\u2010component and four\u2010component methods. We find that both higher\u2010order relativistic interactions and spin\u2010orbit interactions are essential for quantitative description of lnK<jats:sub>nv<\/jats:sub>. The best alternative is the infinite\u2010order Douglas\u2013Kroll\u2013Hess method with infinite\u2010order spin\u2010orbit interactions for the one\u2010electron term and atomic\u2010mean\u2010field spin\u2010same\u2010orbit interaction for the two\u2010electron term (IODKH\u2010IOSO\u2010MFSO). This approach provides almost equivalent results for the four\u2010component method, while being 30 times faster. The IODKH\u2010IOSO\u2010MFSO methodology should pave the way toward computing larger and more general molecules beyond the four\u2010component method limits. \u00a9 2015 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.23858","type":"journal-article","created":{"date-parts":[[2015,2,26]],"date-time":"2015-02-26T03:40:22Z","timestamp":1424922022000},"page":"816-820","source":"Crossref","is-referenced-by-count":8,"title":["An <i>ab initio<\/i> study of nuclear volume effects for isotope fractionations using two\u2010component relativistic methods"],"prefix":"10.1002","volume":"36","author":[{"given":"Keisuke","family":"Nemoto","sequence":"first","affiliation":[{"name":"Department of Chemistry, Graduate School of Science and Engineering Tokyo Metropolitan University 1\u20101 Minami\u2010Osawa Hachioji Tokyo 192\u20100397 Japan JST, CREST, 4\u20101\u20108 Honcho, Kawaguchi, Saitama 332\u20100012, Japan"}]},{"given":"Minori","family":"Abe","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Graduate School of Science and Engineering Tokyo Metropolitan University 1\u20101 Minami\u2010Osawa Hachioji Tokyo 192\u20100397 Japan JST, CREST, 4\u20101\u20108 Honcho, Kawaguchi, Saitama 332\u20100012, Japan"}]},{"given":"Junji","family":"Seino","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, School of Advanced Science and Engineering Waseda University  Tokyo 169\u20108555 Japan JST, CREST, 4\u20101\u20108 Honcho, Kawaguchi, Saitama 332\u20100012, Japan"}]},{"given":"Masahiko","family":"Hada","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Graduate School of Science and Engineering Tokyo Metropolitan University 1\u20101 Minami\u2010Osawa Hachioji Tokyo 192\u20100397 Japan JST, CREST, 4\u20101\u20108 Honcho, Kawaguchi, Saitama 332\u20100012, Japan"}]}],"member":"311","published-online":{"date-parts":[[2015,2,25]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1746492"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja954075s"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja954076k"},{"key":"e_1_2_6_4_1","unstructured":"E. A.Schauble in Eos Transactions. American Geophysical Union.2006;87(52) Fall Meeting Supplements. Abstract V21B\u20100570. Available at:http:\/\/abstractsearch.agu.org\/meetings\/2006\/FM\/sections\/V\/sessions\/V21B\/abstracts\/V21B\u20100570.html. Accessed on Feb 18 2014."},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.gca.2007.02.004"},{"key":"e_1_2_6_6_1","doi-asserted-by":"crossref","first-page":"144309","DOI":"10.1063\/1.2898541","volume":"128","author":"Abe M.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2992616"},{"key":"e_1_2_6_8_1","doi-asserted-by":"crossref","first-page":"119902","DOI":"10.1063\/1.3357985","volume":"132","author":"Abe M.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"e_1_2_6_9_1","doi-asserted-by":"crossref","first-page":"044309","DOI":"10.1063\/1.3463797","volume":"133","author":"Abe M.","year":"2010","journal-title":"J. Chem. Phys."},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0370-1573(00)00007-7"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.33.3742"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2005.04.027"},{"key":"e_1_2_6_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1997)65:3<225::AID-QUA4>3.0.CO;2-Y"},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2436882"},{"key":"e_1_2_6_15_1","doi-asserted-by":"crossref","first-page":"9667","DOI":"10.1063\/1.1413510","volume":"115","author":"llias M.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"e_1_2_6_16_1","unstructured":"T.Dujardin G.Lonchampt in Bull. Res. Lab. Nucl. Reactors Special Issue1 ed. byY.Fujii T.Ishida K.Takeuchi 1991 161."},{"key":"e_1_2_6_17_1","first-page":"53","volume-title":"Solvent Extraction and Ion Exchange in the Nuclear Fuel Cycle Soc. of Chem. Ind","author":"Lerat J. M.","year":"1985"},{"key":"e_1_2_6_18_1","first-page":"44a","volume":"395","author":"Fujii Y.","year":"1989","journal-title":"Z. Naturforsch."},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4899-1786-7"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002140000209"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01120130"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1390515"},{"key":"e_1_2_6_23_1","unstructured":"DIRAC a relativistic ab initio electronic structure program Release DIRAC08 (2008) written by L. Visscher H. J. Aa. Jensen and T. Saue with contributions from R. Bast S. Dubillard K. G. Dyall U. Ekstrom E. Eliav T. Fleig A. S. P. Gomes T. U. Helgaker J. Henriksson M. Ilias Ch.R. Jacob S. Knecht P. Norman J. Olsen M. Pernpointner K. Ruud P. Salek and J. Sikkema. Available at:http:\/\/dirac.chem.sdu.dk. Accessed on Jan 13 2009."},{"key":"e_1_2_6_24_1","unstructured":"DIRAC a relativistic ab initio electronic structure program Release DIRAC10 (2010) written by T. Saue L. Visscher and H.J. Aa. Jensen with contributions from R. Bast K.G. Dyall U. Ekstrom E. Eliav T. Enevoldsen T. Fleig A.S.P. Gomes J. Henriksson M. Ilia\u0161 Ch. R. Jacob S. Knecht H.S. Nataraj P. Norman J. Olsen M. Pernpointner K. Ruud B. Schimmelpfennnig J. Sikkema A. Thorvaldsen J. Thyssen S. Villaume S. Yamamoto. Available at:http:\/\/dirac.chem.vu.nl. Accessed on Oct 11 2011."},{"key":"e_1_2_6_25_1","doi-asserted-by":"publisher","DOI":"10.1007\/s002140050280"},{"key":"e_1_2_6_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2436882"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.23858","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.23858","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T17:27:37Z","timestamp":1696354057000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.23858"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,2,25]]},"references-count":26,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2015,4,30]]}},"alternative-id":["10.1002\/jcc.23858"],"URL":"https:\/\/doi.org\/10.1002\/jcc.23858","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,2,25]]}}}