Spectroscopic determination of the water pair potential

Science. 1999 May 7;284(5416):945-8. doi: 10.1126/science.284.5416.945.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Deuterium Oxide / chemistry*
  • Dimerization
  • Hydrogen Bonding
  • Microwaves
  • Models, Molecular*
  • Regression Analysis
  • Spectrum Analysis / methods
  • Water / chemistry*

Substances

  • Water
  • Deuterium Oxide