{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,8,7]],"date-time":"2024-08-07T13:55:01Z","timestamp":1723038901373},"reference-count":37,"publisher":"AIP Publishing","issue":"18","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2004,11,8]]},"abstract":"<jats:p>A new potential energy surface for the O(3P)+H2 system in the lowest A\u20333 state is built using ab initio data calculated by Rogers et al. [J. Phys. Chem. A 104, 2308 (2000)] and the double many-body expansion formalism. It incorporates a semiempirical model of long-range interactions, which should play an important role at low collision energies. Preliminary quasiclassical trajectory results at 12.6 kcal\/mol collision energy, show that the deeper van der Waals region described in this new surface translates into a four times higher cross section than that of Rogers\u2019 A\u20333 surface. To confirm this hypothesis, a second surface was calibrated. The two surfaces are fitted with rmsd&amp;lt;0.5 kcal\/mol and differ mainly on the depth of the van der Waals region. That difference in the van der Waals region corresponds to a 22% lower cross section of the less deep surface, which is still three times higher than the equivalent results from Rogers\u2019 A\u20333 surface. This study reflects the importance of a correct description of van der Waals forces on potential energy surfaces.<\/jats:p>","DOI":"10.1063\/1.1802434","type":"journal-article","created":{"date-parts":[[2004,11,2]],"date-time":"2004-11-02T16:05:38Z","timestamp":1099411538000},"page":"8861-8868","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":32,"title":["Potential energy surface for H2O(3A\u2033) from accurate <i>ab initio<\/i> data with inclusion of long-range interactions"],"prefix":"10.1063","volume":"121","author":[{"given":"Jo\u00e3o","family":"Brand\u00e3o","sequence":"first","affiliation":[{"name":"Departamento Qu\u0131\u0301mica e Bioqu\u0131\u0301mica\u2014FCT, Universidade do Algarve, Campus de Gambelas, 8005-139\u2009FARO, Portugal"}]},{"given":"C\u00e9sar","family":"Mogo","sequence":"additional","affiliation":[{"name":"Departamento Qu\u0131\u0301mica e Bioqu\u0131\u0301mica\u2014FCT, Universidade do Algarve, Campus de Gambelas, 8005-139\u2009FARO, Portugal"}]},{"given":"Bruno C.","family":"Silva","sequence":"additional","affiliation":[{"name":"Departamento Qu\u0131\u0301mica e Bioqu\u0131\u0301mica\u2014FCT, Universidade do Algarve, Campus de Gambelas, 8005-139\u2009FARO, Portugal"}]}],"member":"317","reference":[{"key":"2024020620222493100_r1"},{"key":"2024020620222493100_r2"},{"key":"2024020620222493100_r3","doi-asserted-by":"crossref","first-page":"2412","DOI":"10.1063\/1.438646","volume":"71","year":"1979","journal-title":"J. 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