{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,7]],"date-time":"2026-07-07T18:37:14Z","timestamp":1783449434112,"version":"3.55.0"},"reference-count":38,"publisher":"AIP Publishing","issue":"13","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2009,10,7]]},"abstract":"<jats:p>Quantum Monte Carlo methods are used to investigate the binding of a positron to the hydrogen cyanide (HCN) and lithium hydride (LiH) molecules. Our value of the adiabatic positron affinity (PA) of LiH of 1.010(3) eV is very close to the best theoretical value of 1.005 eV, obtained from variational calculations using explicitly correlated Gaussian basis sets [K. Strasburger, J. Chem. Phys.\u2008114, 00615 (2001)]. We have obtained a reliable estimate of 0.0378(48) eV for the PA of the HCN molecule, which is almost 20 times larger than that obtained at the Hartree\u2013Fock level, and strongly supports the binding of a positron in the electrostatic field of the HCN molecule. Our results show the importance of correlation effects for describing weakly bound positronic molecular complexes.<\/jats:p>","DOI":"10.1063\/1.3239502","type":"journal-article","created":{"date-parts":[[2009,10,8]],"date-time":"2009-10-08T23:57:11Z","timestamp":1255046231000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":66,"title":["<i>Ab initio<\/i> quantum Monte Carlo study of the positronic hydrogen cyanide molecule"],"prefix":"10.1063","volume":"131","author":[{"given":"Yukiumi","family":"Kita","sequence":"first","affiliation":[{"name":"Yokohama City University 1 Quantum Chemistry Division, , Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ryo","family":"Maezono","sequence":"additional","affiliation":[{"name":"School of Information Science 2 Japan Advanced Institute of Science and Technology, , Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Masanori","family":"Tachikawa","sequence":"additional","affiliation":[{"name":"Yokohama City University 1 Quantum Chemistry Division, , Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan"},{"name":"Japan Science and Technology Agency 3 Core Research Evolutional Science and Technology, , Kawaguchi, Saitama, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mike","family":"Towler","sequence":"additional","affiliation":[{"name":"University of Cambridge 4 TCM Group, Cavendish Laboratory, , J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Richard J.","family":"Needs","sequence":"additional","affiliation":[{"name":"University of Cambridge 4 TCM Group, Cavendish Laboratory, , J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2009,10,7]]},"reference":[{"key":"2023063015480520200_c1","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1088\/0370-1328\/91\/2\/303","volume":"91","year":"1967","journal-title":"Proc. Phys. Soc. London"},{"key":"2023063015480520200_c2","doi-asserted-by":"publisher","first-page":"615","DOI":"10.1063\/1.1336544","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c3","doi-asserted-by":"publisher","first-page":"6051","DOI":"10.1063\/1.1651056","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c4","doi-asserted-by":"publisher","first-page":"054502","DOI":"10.1103\/PhysRevA.73.054502","volume":"73","year":"2006","journal-title":"Phys. Rev. A"},{"key":"2023063015480520200_c5","doi-asserted-by":"publisher","first-page":"4756","DOI":"10.1063\/1.475887","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c6","doi-asserted-by":"publisher","first-page":"1716","DOI":"10.1063\/1.476745","volume":"109","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c7","doi-asserted-by":"publisher","first-page":"9430","DOI":"10.1063\/1.477604","volume":"109","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c8","doi-asserted-by":"publisher","first-page":"6154","DOI":"10.1063\/1.1308550","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c9","doi-asserted-by":"publisher","first-page":"10579","DOI":"10.1063\/1.1381009","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c10","doi-asserted-by":"publisher","first-page":"1450","DOI":"10.1063\/1.1486447","volume":"117","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c11","doi-asserted-by":"publisher","first-page":"5005","DOI":"10.1063\/1.1597671","volume":"119","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c12","doi-asserted-by":"publisher","first-page":"415","DOI":"10.1023\/B:STUC.0000037897.77760.65","volume":"15","year":"2004","journal-title":"Struct. Chem."},{"key":"2023063015480520200_c13","doi-asserted-by":"publisher","first-page":"2273","DOI":"10.1080\/00268970600655477","volume":"104","year":"2006","journal-title":"Mol. Phys."},{"key":"2023063015480520200_c14","doi-asserted-by":"publisher","first-page":"1893","DOI":"10.1063\/1.442213","volume":"75","year":"1981","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c15","doi-asserted-by":"publisher","first-page":"7185","DOI":"10.1063\/1.464710","volume":"98","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c16","doi-asserted-by":"publisher","first-page":"54","DOI":"10.1016\/0009-2614(95)00954-3","volume":"245","year":"1995","journal-title":"Chem. Phys. Lett."},{"key":"2023063015480520200_c17","doi-asserted-by":"publisher","first-page":"49","DOI":"10.1016\/0009-2614(96)00222-9","volume":"253","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2023063015480520200_c18","doi-asserted-by":"publisher","first-page":"5925","DOI":"10.1063\/1.467309","volume":"101","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c19","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1016\/S0009-2614(01)01286-6","volume":"350","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"2023063015480520200_c20","doi-asserted-by":"publisher","first-page":"012505","DOI":"10.1103\/PhysRevA.65.012505","volume":"65","year":"2001","journal-title":"Phys. Rev. A"},{"key":"2023063015480520200_c21","doi-asserted-by":"publisher","first-page":"R81","DOI":"10.1088\/0953-4075\/35\/13\/201","volume":"35","year":"2002","journal-title":"J. Phys. B"},{"key":"2023063015480520200_c22","doi-asserted-by":"crossref","first-page":"5956","DOI":"10.1021\/jp050687f","volume":"109","year":"2005","journal-title":"J. Phys. Chem."},{"key":"2023063015480520200_c23","doi-asserted-by":"publisher","first-page":"022705","DOI":"10.1103\/PhysRevA.73.022705","volume":"73","year":"2006","journal-title":"Phys. Rev. A"},{"key":"2023063015480520200_c24","volume-title":"Monte Carlo Methods in Ab Initio Quantum Chemistry","year":"1994"},{"key":"2023063015480520200_c25"},{"key":"2023063015480520200_c26","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1002\/cpa.3160100201","volume":"10","year":"1957","journal-title":"Commun. Pure Appl. Math."},{"key":"2023063015480520200_c27","doi-asserted-by":"publisher","first-page":"224322","DOI":"10.1063\/1.1940588","volume":"122","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c28","doi-asserted-by":"publisher","first-page":"235119","DOI":"10.1103\/PhysRevB.70.235119","volume":"70","year":"2004","journal-title":"Phys. Rev. B"},{"key":"2023063015480520200_c29","first-page":"1719","volume":"60","year":"1988","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c30","doi-asserted-by":"publisher","first-page":"12344","DOI":"10.1103\/PhysRevB.59.12344","volume":"59","year":"1999","journal-title":"Phys. Rev. B"},{"key":"2023063015480520200_c31","doi-asserted-by":"publisher","first-page":"085124","DOI":"10.1103\/PhysRevB.72.085124","volume":"72","year":"2005","journal-title":"Phys. Rev. B"},{"key":"2023063015480520200_c32"},{"key":"2023063015480520200_c33","doi-asserted-by":"publisher","first-page":"1087","DOI":"10.1063\/1.1699114","volume":"21","year":"1953","journal-title":"J. Chem. Phys."},{"key":"2023063015480520200_c34","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1103\/RevModPhys.73.33","volume":"73","year":"2001","journal-title":"Rev. Mod. Phys."},{"key":"2023063015480520200_c35","doi-asserted-by":"publisher","first-page":"10555","DOI":"10.1063\/1.480408","volume":"111","year":"1999","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"2023063015480520200_c36a","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1063\/1.555936","volume":"22","year":"1993","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"2023063015480520200_c36b","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1016\/0022-2852(90)90213-A","volume":"144","year":"1990","journal-title":"J. Mol. Spectrosc."},{"key":"2023063015480520200_c37","first-page":"1955","volume":"53","year":"1988","journal-title":"Collect. Czech. Chem. Commun."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3239502\/14708949\/134310_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/1.3239502\/14708949\/134310_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,6,30]],"date-time":"2023-06-30T16:15:47Z","timestamp":1688141747000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/131\/13\/134310\/280470\/Ab-initio-quantum-Monte-Carlo-study-of-the"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,10,7]]},"references-count":38,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2009,10,7]]}},"URL":"https:\/\/doi.org\/10.1063\/1.3239502","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2009,10,7]]},"published":{"date-parts":[[2009,10,7]]},"article-number":"134310"}}