Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface

Nir Goldman; Claude Leforestier; R. J. Saykally

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Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface

机译：大气II中的水二聚体：来自VRT（ASP-W）III势能面的结果

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We report refined results for the equilibrium constant for water dimerization (K_P), computed as a function of temperature via fully coupled 6D calculation of the canonical (H_2O)_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~(18) m~(-3) at 30 ℃ and 100% relative humidity) to affect physical and chemical processes in the atmosphere. The determinations of additional thermodynamic properties (ΔG, ΔH, ΔS, C_P, and C_V) for (H_2O)_2 are presented, and the role of quasi-bound states in the calculation of K_P is discussed at length.

机译：我们报告了水二聚化（K_P）平衡常数的精确结果，该结果是通过对VRT（ASP-W）III（最准确的水二聚体电势）的规范（H_2O）_2分配函数进行完全耦合的6D计算而计算出的温度函数当前可用的能量面。根据一定温度和相对湿度计算出的分压等温线表明，二聚体可以以足够的浓度存在（例如，在30℃和100％相对湿度下为10〜（18）m〜（-3）），以影响物理和化学过程在大气中。给出了对（H_2O）_2的附加热力学性质（ΔG，ΔH，ΔS，C_P和C_V）的确定，并详细讨论了准键合态在K_P计算中的作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第5期|共8页
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Nir Goldman; Claude Leforestier; R. J. Saykally;
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1. Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface [J] . Nir Goldman, Claude Leforestier, R. J. Saykally The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第5期

机译：大气II中的水二聚体：来自VRT（ASP-W）III势能面的结果
2. Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface [J] . Nir Goldman, Claude Leforestier, R. J. Saykally The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第5期

机译：大气II中的水二聚体：来自VRT（ASP-W）III势能面的结果
3. Water Dimers in the Atmosphere: Equilibrium Constant for Water Dimerization from the VRT(ASP-W)Potential Surface [J] . Nir Goldman, Raymond S.Fellers, Claude Leforestier, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第3期

机译：大气中的水二聚体：从VRT（ASP-W）势能面进行水二聚化的平衡常数
4. III-V/Si(100) heterointerfaces studied in VPE ambient via surface dimers by in situ reflection anisotropy spectroscopy [C] . Supplie O., Bruckner S., Doscher H., IEEE Photovoltaic Specialists Conference . 2013

机译：通过表面二聚体在VPE环境中通过原位反射各向异性光谱研究III-V / Si（100）异质界面
5. I. Molybdenum isotopes: Potential paleoredox probes. II. Iron isotope variations in natural materials measured using high mass resolution multiple collector ICPMS. III. Extraterrestrial iridium, sediment accumulation and the habitability of the early Earth's surface. [D] . Arnold, Gail Lee. 2004

机译：I.钼同位素：潜在的古氧化还原探针。二。使用高分辨率多收集器ICPMS测量的天然材料中的铁同位素变化。三，地外铱，沉积物积累和早期地球表面的可居住性。
6. The pH dependence of the mechanism of reaction of hydrogen peroxide with a nonaggregating non-mu-oxo dimer-forming iron (III) porphyrin in water. [O] . T C Bruice, M F Zipplies, W A Lee 1986

机译：pH值依赖于过氧化氢与非聚集非mu-oxo二聚体形成铁（III）卟啉在水中的反应机理。
7. Water dimers in the atmosphere II: Results from the VRT(ASP-W)III potential surface [O] . Nir Goldman, Claude Leforestier, R. J. Saykally 2015

机译：大气中的水二聚体II：来自VRT（asp-W）III潜在表面的结果

Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface

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