{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T12:01:31Z","timestamp":1773489691338,"version":"3.50.1"},"reference-count":22,"publisher":"AIP Publishing","issue":"10","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2004,9,8]]},"abstract":"<jats:p>From an accurate ground state intermolecular potential energy surface we evaluate the rovibrational spectrum of the Ne-HCl van der Waals complex. The intermolecular potential is obtained by fitting a considerable number of interaction energies obtained at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2d1f1g midbond functions. This basis set is selected after a systematic basis set study carried out at geometries close to those of the three main surface stationary points. The surface is characterized by two linear minima, i.e. Ne-ClH and Ne-HCl, with distances from the Ne atom to the HCl center of mass of 3.398 and 3.833 \u00c5, respectively; and binding energies of \u221265.10 and \u221266.85 cm\u22121, respectively. These results agree well with the experimental data available in contrast to previous theoretical results. The rovibrational spectra calculated for the different isotopic species are also compared to the experiments.<\/jats:p>","DOI":"10.1063\/1.1782492","type":"journal-article","created":{"date-parts":[[2004,8,23]],"date-time":"2004-08-23T22:02:07Z","timestamp":1093298527000},"page":"4599-4604","update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":16,"title":["Accurate intermolecular ground state potential of the Ne-HCl van der Waals complex"],"prefix":"10.1063","volume":"121","author":[{"given":"Jos\u00e9 Luis","family":"Cagide Faj\u0131\u0301n","sequence":"first","affiliation":[{"name":"Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, Santiago de Compostela\u2009E-15782, Spain"}]},{"given":"Javier","family":"L\u00f3pez Cacheiro","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, Santiago de Compostela\u2009E-15782, Spain"}]},{"given":"Berta","family":"Fern\u00e1ndez","sequence":"additional","affiliation":[{"name":"Department of Physical Chemistry, Faculty of Chemistry, University of Santiago de Compostela, Santiago de Compostela\u2009E-15782, Spain"}]}],"member":"317","reference":[{"key":"2024020603564979800_r1","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1021\/cr00101a004","volume":"90","year":"1990","journal-title":"Chem. Rev. (Washington, D.C.)"},{"key":"2024020603564979800_r2","doi-asserted-by":"crossref","first-page":"7689","DOI":"10.1063\/1.460154","volume":"94","year":"1991","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r3","doi-asserted-by":"crossref","first-page":"2533","DOI":"10.1021\/j100294a019","volume":"91","year":"1987","journal-title":"J. Phys. Chem."},{"key":"2024020603564979800_r4","doi-asserted-by":"crossref","first-page":"9104","DOI":"10.1063\/1.1695330","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r5","doi-asserted-by":"crossref","first-page":"8582","DOI":"10.1063\/1.1695553","volume":"120","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r6","doi-asserted-by":"crossref","first-page":"619","DOI":"10.1080\/00268978000103021","volume":"41","year":"1980","journal-title":"Mol. Phys."},{"key":"2024020603564979800_r7","doi-asserted-by":"crossref","first-page":"769","DOI":"10.1080\/00268978200100611","volume":"45","year":"1982","journal-title":"Mol. Phys."},{"key":"2024020603564979800_r8","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1016\/0009-2614(88)85014-0","volume":"147","year":"1988","journal-title":"Chem. Phys. Lett."},{"key":"2024020603564979800_r9"},{"key":"2024020603564979800_r10","doi-asserted-by":"crossref","first-page":"4448","DOI":"10.1063\/1.456781","volume":"91","year":"1989","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r11","doi-asserted-by":"crossref","first-page":"6166","DOI":"10.1063\/1.1355310","volume":"114","year":"2001","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r12","first-page":"686","volume":"24","year":"2003","journal-title":"Chem. J. Chinese Universities"},{"key":"2024020603564979800_r13"},{"key":"2024020603564979800_r14","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","year":"1970","journal-title":"Mol. Phys."},{"key":"2024020603564979800_r15","doi-asserted-by":"crossref","first-page":"2784","DOI":"10.1063\/1.475669","volume":"108","year":"1998","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r16","doi-asserted-by":"crossref","first-page":"507","DOI":"10.1080\/00268979400100331","volume":"81","year":"1994","journal-title":"Mol. Phys."},{"key":"2024020603564979800_r17","doi-asserted-by":"crossref","first-page":"4604","DOI":"10.1063\/1.481043","volume":"112","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r18"},{"key":"2024020603564979800_r19"},{"key":"2024020603564979800_r20","doi-asserted-by":"crossref","first-page":"3785","DOI":"10.1063\/1.479108","volume":"110","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r21","doi-asserted-by":"crossref","first-page":"6562","DOI":"10.1063\/1.1493180","volume":"117","year":"2002","journal-title":"J. Chem. Phys."},{"key":"2024020603564979800_r22","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/0010-4655(93)90048-H","volume":"75","year":"1993","journal-title":"Comput. Phys. Commun."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/121\/10\/4599\/19176019\/4599_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/121\/10\/4599\/19176019\/4599_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,6]],"date-time":"2024-02-06T04:03:48Z","timestamp":1707192228000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/121\/10\/4599\/532660\/Accurate-intermolecular-ground-state-potential-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2004,9,8]]},"references-count":22,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2004,9,8]]}},"URL":"https:\/\/doi.org\/10.1063\/1.1782492","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2004,9,8]]},"published":{"date-parts":[[2004,9,8]]}}}