Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface
We report refined results for the equilibrium constant for water dimerization (K{sub P}), computed as a function of temperature via fully-coupled 6-D calculation of the canonical (H{sub 2}O){sub 2} partition function on VRT(ASP-W)III, the most accurate water dimer potential energy surface currently available. Partial pressure isotherms calculated for a range of temperatures and relative humidities indicate that water dimers can exist in sufficient concentrations (e.g., 10{sup 18}m{sup -3} at 30 C and 100% relative humidity) to affect physical and chemical processes in the atmosphere. The determinations of additional thermodynamic properties ({Delta}G, {Delta}H, {Delta}S, C{sub P}, C{sub V}) for (H{sub 2}O){sub 2} are presented, and the role of quasi-bound states in the calculation of K{sub P} is discussed at length.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 15014362
- Report Number(s):
- UCRL-JRNL-200119; JPCAFH; TRN: US200803%%592
- Journal Information:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 108, Issue 5; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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