Browsing by Subject "atmospheric chemistry"
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Item Ecosystem-atmosphere fluxes of reactive carbon from the 2021 Flux Closure Study (FluCS) at Manitou Experimental Forest(2023-06-15) Vermeuel, Michael P; Millet, Dylan B; Farmer, Delphine K; Pothier, Matson A; Link, Michael F; dbm@umn.edu; Millet, Dylan B; University of Minnesota Atmospheric Chemistry GroupThis archive contains hourly observed and modeled fluxes of ambient volatile organic compounds (VOCs) over Manitou Experimental Forest in Woodland Park, CO during the FluCS 2021 study throughout August and September 2021. Observations were collected via the eddy covariance method using mass spectrometry for VOC concentrations and a sonic anemometer for vertical windspeed. Model fluxes were simulated using the GEOS-Chem (v13.3) model. Also included are observed and simulated meteorology during this time period.Item Electronic structure data for ³A´ and ³A´´ N₂O(2020-10-28) Lin, Wei; Varga, Zoltan; Song, Guoliang; Paukku, Yuliya; Truhlar, Donald G; truhlar@umn.edu; Truhlar, Donald G; University of Minnesota Department of ChemistryThis dataset constitutes the electronic structure data that was fitted to obtain global reactive potential energy surfaces (PESs) for Born-Oppenheimer collisions of oxygen atoms with nitrogen molecules. In particular it contains data for the lowest-energy ³Α´ and ³A´´ PESs for the high-energy reaction N₂(X ¹Σ) + O(³P) → NO(X ²Π) + N(⁴S); these potential energy surfaces can serve to generate forces for dynamics calculations. The data was obtained by multireference configuration interaction (MRCI) calculations that were improved by a dynamically scaled external correlation (DSEC) term. The MRCI calculations are based on wave functions obtained from state-averaged complete active space self-consistent-field calculations for 2280 geometries for the three lowest ³A´´ states and for 2298 geometries for the three lowest ³A´ states. The lowest-energy ³A´ and ³A´´ state at each of these geometries was then improved by applying the DSEC method to all MRCI points.