{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,2,7]],"date-time":"2024-02-07T12:07:47Z","timestamp":1707307667800},"reference-count":80,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3629,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>We present potential energy surfaces for Rh\uf8ffCO obtained from density functional theory for two electronic states of Rh\uf8ffCO. We have performed local spin\u2010density calculations including relativistic as well as gradient corrections. The construction of a reasonably accurate atom\u2013atom potential for Rh\uf8ffCO is not possible. We were much more successful in constructing the potential energy surfaces by representing the potential as a spherical expansion. The expansion coefficients, which are functions of the distance between the rhodium atom and the carbon monoxide center of mass, can be represented by Lennard\u2010Jones, Buckingham, or Morse functions, with an error of the fit within 10 kJ\/mol. The potential energy surfaces, using Morse functions, predict that the electronic ground state of Rh\uf8ffCO is <jats:sup>2<\/jats:sup>\u03a3<jats:sup>+<\/jats:sup> or <jats:sup>2<\/jats:sup>\u0394. This is a linear structure with an equilibrium distance of rhodium to the carbon monoxide center of mass of 0.253 nm. The bonding energy is \u2212184 kJ\/mol. Further, Morse functions predict that the first exicted state is <jats:sup>4<\/jats:sup><jats:italic>A<\/jats:italic>\u2032. This is a bent structure (\u2220Rh\uf8ffCO = 14\u00b0) with an equilibrium distance of rhodium to the carbon monoxide center of mass of 0.298 nm. The bonding energy of this state is \u221260 kJ\/mol. Both these predictions are in good agreement with the actual density functional calculations. We found 0.250 nm with \u2212205 kJ\/mol for <jats:sup>2<\/jats:sup>\u03a3<jats:sup>+<\/jats:sup> and 0.253 nm with \u2212199 kJ\/mol for <jats:sup>2<\/jats:sup>\u0394. For <jats:sup>4<\/jats:sup><jats:italic>A<\/jats:italic>\u2032, we found 0.271 nm, \u2220Rh\uf8ffCO = 30\u00b0, with \u221263 kJ\/mol. The larger deviation for <jats:sup>4<\/jats:sup><jats:italic>A<\/jats:italic>\u2032 than for <jats:sup>2<\/jats:sup>\u03a3<jats:sup>+<\/jats:sup> or <jats:sup>2<\/jats:sup>\u0394 is a consequence of the fact that the minimum for <jats:sup>4<\/jats:sup><jats:italic>A<\/jats:italic>\u2032 is a very shallow well. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540151002","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:03:57Z","timestamp":1104627837000},"page":"1053-1063","source":"Crossref","is-referenced-by-count":4,"title":["Potential energy surfaces for Rh\uf8ffCO from DFT calculations"],"prefix":"10.1002","volume":"15","author":[{"given":"W.","family":"Biemolt","sequence":"first","affiliation":[]},{"given":"A. P. 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