MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfacesWang, Y., Carter, S., Braams, B.J. and Bowman, J.M. (2008) MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces. Journal of Chemical Physics, 128 (7). 071101 . ISSN 0021-9606 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1063/1.2839303 Abstract/SummaryWe report vibrational configuration interaction calculations of the monomer fundamentals of (H2O)(2), (D2O)(2), (H2O)(3), and (D2O)(3) using the code MULTIMODE and full dimensional ab initio-based global potential energies surfaces (PESs). For the dimer the HBB PES [Huang , J. Chem. Phys 128, 034312 (2008)] is used and for the trimer a new PES, reported here, is used. The salient properties of the new trimer PES are presented and compared to previous single-point calculations and the vibrational energies are compared with experiments. (C) 2008 American Institute of Physics.
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