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Pure Appl. Chem., 2004, Vol. 76, No. 1, pp. 29-35

http://dx.doi.org/10.1351/pac200476010029

"Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O)

J. M. Bowman and S. S. Xantheas

Cherry L.Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA; Chemical Sciences Division, Pacific Northwest National Laboratory, P.O.Box 999, MS K1-83, Richland, WA 99352, USA

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  • Herman Michel, Perry David S.: Molecular spectroscopy and dynamics: a polyad-based perspective. Phys. Chem. Chem. Phys. 2013, 15, 9970. <http://dx.doi.org/10.1039/c3cp50463h>
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  • Wang Z., McElmurry B. A., Lucchese R. R., Bevan J. W., Coudert L. H.: Paired hydrogen bonds in the hydrogen halide homodimer (HI)2. J Chem Phys 2011, 134, 064317. <http://dx.doi.org/10.1063/1.3551621>
  • Lammers Sven, Lutz Stephan, Meuwly Markus: Reactive force fields for proton transfer dynamics. J Comput Chem 2008, 29, 1048. <http://dx.doi.org/10.1002/jcc.20864>
  • Fridgen Travis D., McMahon Terry B., Ma?tre Philippe, Lemaire Joel: Experimental infrared spectra of Cl?(ROH) (R = H, CH3, CH3CH2) complexes in the gas-phase. Phys Chem Chem Phys 2006, 8, 2483. <http://dx.doi.org/10.1039/b603102a>
  • Rheinecker Jaime L., Bowman Joel M.: The calculated infrared spectrum of Cl[sup −]H[sub 2]O using a full dimensional ab initio potential surface and dipole moment surface. J Chem Phys 2006, 124, 131102. <http://dx.doi.org/10.1063/1.2186990>
  • Rheinecker Jaime, Bowman Joel M.: The calculated infrared spectrum of Cl[sup −]H[sub 2]O using a new full dimensional ab initio potential surface and dipole moment surface. J Chem Phys 2006, 125, 133206. <http://dx.doi.org/10.1063/1.2209675>
  • Xantheas Sotiris S.: Anharmonic vibrational spectra of hydrogen bonded clusters: comparison between higher energy derivative and mean-field grid based methods. Int Rev Phys Chem 2006, 25, 719. <http://dx.doi.org/10.1080/01442350600922564>
  • Xu * Yunjie, Wijngaarden Jennifer Van, Jäger * Wolfgang: Microwave spectroscopy of ternary and quaternary van der Waals clusters. Int Rev Phys Chem 2005, 24, 301. <http://dx.doi.org/10.1080/01442350500252039>
  • Lammers Sven, Meuwly Markus: Double Proton Transfer using Dissociable Force Fields. Aust J Chem 2004, 57, 1223. <http://dx.doi.org/10.1071/CH04164>