ISSN:
1572-9567
Keywords:
clustering
;
cometary or planetary atmospheres
;
steam
;
water-dimerization equilibrium constant
;
water-dimer populations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract The flexible BJH- and flexible or semiflexible MCY-type water-water potentials (4 potential modifications in each nonrigid family, i.e., altogether 12 potentials) are used for evaluation of the gas-phase water-dimerization equilibrium constants. The potential-energy term is adjusted for best reproduction of the available experimental equilibrium constants. An independent test using the experimental steam second-virial coefficient isotopic difference shows that the adjustment also improves the computational evaluation of the difference. A set of dimerization equilibrium constants is suggested over a wide temperature interval (based on the BJH/G, MCY-B, or MCYB potential modifications). The best reproduction of the experimental equilibrium constants (in conjunction with good performance for the second-virial isotopic difference) is produced by the BJH/G potential. The results are applicable to various problems such as the formation of water clusters in large-scale natural and artificial water jets (e.g., hydrogen-oxygen rocket motors, orbital capsule water dumps, water ejection from a comet nucleus) or in atmospheric chemistry.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00503883
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