Second Virial Coefficients of Water Beyond the Conventional First Order Quantum Correction

R. A. BUSTOS MARUN; E A CORONADO; J C FERRERO

CHEMICAL PHYSICS LETTERS

Elsevier

Lugar: Amsterdam; Año: 2005 vol. 405 p. 203 - 207

0009-2614

We present high quality theoretical calculations for the second virial coe .cient of water at low temperatures,beyond the con- ventional .rst order quantum correction (FOQC).The calculations were performed with some of the best ab initio potentials avail- able at present in conjunction with an e .ective potential semiclassical approach that has proved to be of similar accuracy to converged path integral Monte Carlo.These new results are compared with FOQC and with some recent experimental correlations. Although a much better agreement with experiment is achieved,some di .erences still remain at very low temperatures.Possible rea- sons for these discrepancies are discussed.