title: MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.
abstract: We report vibrational configuration interaction calculations of the monomer fundamentals of (H(2)O)(2), (D(2)O)(2), (H(2)O)(3), and (D(2)O)(3) using the code MULTIMODE and full dimensional ab initio-based global potential energies surfaces (PESs). For the dimer the HBB PES [Huang et al., 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.
authors.affiliation: Cherry L Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA.
authors.forename: Yimin
authors.initials: Y
authors.lastname: Wang
authors.forename: Stuart
authors.initials: S
authors.lastname: Carter
authors.forename: Bastiaan J
authors.initials: BJ
authors.lastname: Braams
authors.forename: Joel M
authors.initials: JM
authors.lastname: Bowman