Water pair and three-body potential of spectroscopic quality from Ab initio calculations
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.
Groenenboom
GC
Institute of Theoretical Chemistry, NSR-Center, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands.
Mas
EM
Bukowski
R
Szalewicz
K
Wormer
PE
van Der Avoird A