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- W2950382869 abstract "ConspectusReactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed. The main computational approaches employed are classical trajectory simulations using interaction potentials derived from quantum chemical methods. This comprises both ab initio molecular dynamics (AIMD) and semiempirical molecular dynamics (SEMD), the latter referring to semiempirical quantum chemical methods.Presented examples are as follows: (i) Reaction of the (NO+)(NO3–) ion pair with a water cluster to produce the atmospherically important HONO and HNO3. The simulations show that a cluster with four water molecules describes the reaction. This provides a hydrogen-bonding network supporting the transition state. The reaction is..." @default.
- W2950382869 created "2019-06-27" @default.
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- W2950382869 date "2015-04-01" @default.
- W2950382869 modified "2023-09-27" @default.
- W2950382869 title "ChemInform Abstract: Computational Studies of Atmospherically-Relevant Chemical Reactions in Water Clusters and on Liquid Water and Ice Surfaces" @default.
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- W2950382869 doi "https://doi.org/10.1002/chin.201517348" @default.
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