Spectroscopic Determination of the Water Pair Potential
R. S. Fellers,
1
C. Leforestier,
2
L. B. Braly,
1
M. G. Brown,
1
R. J. Saykally
1*
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.
1 Department of Chemistry, University of California,
Berkeley, CA 94720-1460, USA.
2 Laboratoire Structure et
Dynamique des Systèmes Moléculaires et Solides (UMR 5636),
CC 014, Université des Sciences et Techniques du Langue-doc,
34095 Montpellier Cédex 05, France.
*
To whom correspondence should be addressed. E-mail:
saykally{at}uclink4.berkeley.edu
