Spectroscopic determination of the water pair potential.
A polarizable water pair potential was determined by fitting a potential form to microwave, terahertz, and mid-infrared (D2O)2 spectra through a rigorous calculation of the water dimer eigenstates. It accurately reproduces most ground state vibration-rotation-tunneling spectra and yields excellent second viral coefficients. The calculated dimer structure and dipole moment are very close to those determined from microwave spectroscopy and high-level ab initio calculations. The dimer binding energy and acceptor switching and donor-acceptor interchange tunneling barriers are in excellent agreement with recent ab initio theory, as are cyclic water trimer and tetramer structures and binding energies.
D000465:Algorithms; D017666:Deuterium Oxide / Q000737:chemistry*; D019281:Dimerization; D006860:Hydrogen Bonding; D008872:Microwaves; D008958:Models, Molecular; D012044:Regression Analysis; D013057:Spectrum Analysis / Q000379:methods; D014867:Water / Q000737:chemistry*