title: Water pair and three-body potential of spectroscopic quality from Ab initio calculations
abstract: We present the first pair plus three-body potential of water from ab initio calculations that quantitatively reproduces the experimental far-infrared spectra of the water dimer and trimer. The dimer spectrum was obtained from the pair potential through rigorous six-dimensional quantum calculations of the vibration-rotation-tunneling levels. The three-body interactions, together with the pair potential, produce an accurate representation of the hydrogen bond torsional levels of the water trimer.
authors.affiliation: Institute of Theoretical Chemistry, NSR-Center, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands.
authors.initials: GC
authors.lastname: Groenenboom
authors.initials: EM
authors.lastname: Mas
authors.initials: R
authors.lastname: Bukowski
authors.initials: K
authors.lastname: Szalewicz
authors.initials: PE
authors.lastname: Wormer
authors.lastname: van Der Avoird A