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dc.contributor.authorCybulski, Hubert
dc.contributor.authorHenriksen, Christian
dc.contributor.authorDawes, Richard
dc.contributor.authorWang, Xiao-Gang
dc.contributor.authorBora, Neha
dc.contributor.authorAvila, Gustavo
dc.contributor.authorCarrington, Tucker Jr
dc.contributor.authorFernández, Berta
dc.date.accessioned2019-05-27T15:22:14Z
dc.date.available2019-05-27T15:22:14Z
dc.date.issued2018-03-01
dc.identifier.urihttp://hdl.handle.net/1974/26247
dc.description.abstractA new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning’s aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential corresponds to the geometry characterized by r0 = 7.856a0, θ1 = 111.3◦, θ2 = 159.7◦, and φ2 = 0◦ and has an energy of −118.2 cm−1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm−1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.en_US
dc.language.isoenen_US
dc.subjectIntermolecular Potential-Energy Surfaceen_US
dc.titleAb Initio Study of the CO–N2 Complex: a New Highly Accurate Intermolecular Potential Energy Surface and Rovibrational Spectrumen_US
dc.typepreprinten_US
dc.identifier.doi10.1039/C8CP01373J


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