{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,28]],"date-time":"2026-02-28T23:34:52Z","timestamp":1772321692568,"version":"3.50.1"},"reference-count":19,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3386,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,6]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The problem of representing a diatomic (true) Rydberg\u2010Klein\u2010Rees potential <jats:italic>U<\/jats:italic><jats:sup><jats:italic>t<\/jats:italic><\/jats:sup> by an analytical function <jats:italic>U<\/jats:italic><jats:sup><jats:italic>a<\/jats:italic><\/jats:sup> is discussed. The perturbed Morse function is in the form <jats:italic>U<\/jats:italic><jats:sup><jats:italic>a<\/jats:italic><\/jats:sup> = <jats:italic>U<\/jats:italic><jats:sup><jats:italic>M<\/jats:italic><\/jats:sup> + \u2211<jats:italic>b<\/jats:italic><jats:sub><jats:italic>n<\/jats:italic><\/jats:sub><jats:italic>y<\/jats:italic><jats:sup><jats:italic>n<\/jats:italic><\/jats:sup>, where the Morse potential is <jats:italic>U<\/jats:italic><jats:sup><jats:italic>M<\/jats:italic><\/jats:sup> = <jats:italic>Dy<\/jats:italic><jats:sup>2<\/jats:sup>, <jats:italic>y<\/jats:italic> = 1 \u2212exp(\u2212;<jats:italic>a<\/jats:italic>(<jats:italic>r<\/jats:italic> \u2212 <jats:italic>r<\/jats:italic><jats:sub><jats:italic>e<\/jats:italic><\/jats:sub>)). The problem is reduced to determination of the coefficients <jats:italic>b<\/jats:italic><jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> so <jats:italic>U<\/jats:italic><jats:sup><jats:italic>a<\/jats:italic><\/jats:sup>(<jats:italic>r<\/jats:italic>) = <jats:italic>U<\/jats:italic><jats:sup><jats:italic>t<\/jats:italic><\/jats:sup>(<jats:italic>r<\/jats:italic>). A standard least\u2010squares method is used, where the number <jats:italic>N<\/jats:italic> of <jats:italic>b<\/jats:italic><jats:sub><jats:italic>n<\/jats:italic><\/jats:sub> is given and the average discrepancy <jats:styled-content>\u0394<jats:italic>U<\/jats:italic><\/jats:styled-content> = |(<jats:italic>U<\/jats:italic><jats:sup><jats:italic>t<\/jats:italic><\/jats:sup> \u2212 <jats:italic>U<\/jats:italic><jats:sup><jats:italic>a<\/jats:italic><\/jats:sup>)\/<jats:italic>U<\/jats:italic><jats:sup><jats:italic>t<\/jats:italic><\/jats:sup>| is observed over the useful range of <jats:italic>r<\/jats:italic>. <jats:italic>N<\/jats:italic> is varied until <jats:styled-content>\u0394<jats:italic>U<\/jats:italic><\/jats:styled-content> is stable. A numerical application to the carbon monoxide <jats:italic>X<\/jats:italic><jats:sup>1<\/jats:sup>\u2211 state is presented and compared to the results of Huffaker<jats:sup>1<\/jats:sup> using the same function with <jats:italic>N<\/jats:italic> = 9. The comparison shows that the accuracy obtained by Huffaker is reached in one model with <jats:italic>N<\/jats:italic> = 5 only and that the best <jats:styled-content>\u0394<jats:italic>U<\/jats:italic><\/jats:styled-content> is obtained for <jats:italic>N<\/jats:italic> = 7 with a gain in accuracy. Computation of the vibrational energy <jats:italic>E<\/jats:italic><jats:sub><jats:italic>v<\/jats:italic><\/jats:sub> and the rotational constant <jats:italic>B<\/jats:italic><jats:sub><jats:italic>v<\/jats:italic><\/jats:sub>, for both potentials, shows that the present method gives values of <jats:styled-content>\u0394<jats:italic>E<\/jats:italic><\/jats:styled-content> and <jats:styled-content>\u0394<jats:italic>B<\/jats:italic><\/jats:styled-content> that are smaller than those found by Huffaker. The dissociation energy obtained here is 2.3% from the experimental value, which is an improvement over Huffaker's results. Applications to other molecules and other states show similar results. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160608","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:09:55Z","timestamp":1104628195000},"page":"723-728","source":"Crossref","is-referenced-by-count":6,"title":["The true diatomic potential as a perturbed Morse function"],"prefix":"10.1002","volume":"16","author":[{"given":"Mounzer","family":"Dagher","sequence":"first","affiliation":[]},{"given":"Mounif","family":"Kobersi","sequence":"additional","affiliation":[]},{"given":"Hafez","family":"Kobeissi","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.432089"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/andp.19273892002"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.41.721"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.34.57"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01341146"},{"key":"e_1_2_1_6_3","doi-asserted-by":"publisher","DOI":"10.1007\/BF02057312"},{"key":"e_1_2_1_6_4","doi-asserted-by":"publisher","DOI":"10.1007\/BF01341814"},{"key":"e_1_2_1_6_5","first-page":"948","volume":"59","author":"Rees A.","year":"1947","journal-title":"Proc. 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