{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,2,7]],"date-time":"2024-02-07T00:48:30Z","timestamp":1707266910902},"reference-count":37,"publisher":"AIP Publishing","issue":"6","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2003,8,8]]},"abstract":"<jats:p>In a recent work we have been able to model the long-range interactions within the H2O molecule. Using these long-range energy terms, a complete potential energy surface has been obtained by fitting high-quality ab initio energies to a double-valued functional form in order to describe the crossing between the two lowest-potential-energy surfaces. The two diabatic surfaces are represented using the double many-body expansion model, and the crossing term is represented using a three-body energy function. To warrant a coherent and accurate description for all the dissociation channels we have refitted the potential energy functions for the H2(3\u03a3u+),\u2008OH(2\u03a0), and OH(2\u03a3) diatomics. To represent the three-body extended Hartree\u2013Fock nonelectrostatic energy terms, V1,\u2008V2, and V12, we have chosen a polynomial on the symmetric coordinates times a range factor in a total of 148 coefficients. Although we have not used spectroscopic data in the fitting procedure, vibrational calculations, performed in this new surface using the DVR3D program suite, show a reasonable agreement with experimental data. We have also done a preliminary quasiclassical trajectory study (300 K). Our rate constant for the reaction O(1D)+H2(1\u03a3g+)\u2192OH(2\u03a0)+H(2S),\u2008k(300\u2009K)=(0.999\u00b10.024)\u00d710\u221210\u2009cm3\u200amolecule\u22121\u200as\u22121, is very close to the most recent recommended value. This kinetic result reinforces the importance of the inclusion of the long-range forces when building potential energy surfaces.<\/jats:p>","DOI":"10.1063\/1.1589736","type":"journal-article","created":{"date-parts":[[2003,7,24]],"date-time":"2003-07-24T22:30:40Z","timestamp":1059085840000},"page":"3148-3159","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":23,"title":["Double-valued potential energy surface for H2O derived from accurate <i>ab initio<\/i> data and including long-range interactions"],"prefix":"10.1063","volume":"119","author":[{"given":"Jo\u00e3o","family":"Brand\u00e3o","sequence":"first","affiliation":[{"name":"Qu\u0131\u0301mica\u2013Faculdade de Ci\u00eancias e Tecnologia, Universidade do Algarve\u2013Campus de Gambelas, 8000-117\u2009Faro, Portugal"}]},{"given":"Carolina M. A.","family":"Rio","sequence":"additional","affiliation":[{"name":"Qu\u0131\u0301mica\u2013Faculdade de Ci\u00eancias e Tecnologia, Universidade do Algarve\u2013Campus de Gambelas, 8000-117\u2009Faro, Portugal"}]}],"member":"317","reference":[{"key":"2024020521545433100_r1","first-page":"10","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2024020521545433100_r2","doi-asserted-by":"crossref","first-page":"6490","DOI":"10.1063\/1.472501","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2024020521545433100_r3","doi-asserted-by":"crossref","first-page":"3524","DOI":"10.1063\/1.473005","volume":"105","year":"1996","journal-title":"J. Chem. Phys."},{"key":"2024020521545433100_r4","doi-asserted-by":"crossref","first-page":"4618","DOI":"10.1063\/1.473987","volume":"106","year":"1997","journal-title":"J. Chem. 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