MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

Wang, 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 doi: 10.1063/1.2839303

Abstract/Summary

We 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.