Theoretical Chemistry and the Calculation of the Atmospheric State

Theoretical chemists have been actively engaged for some time in processes such as ozone photodissociation, overtone photodissociation nitric acid, pernitric sulphuric clusters and small organic acids. The last of these shown very different behaviours the gas phase, liquid phase importantly at air–water interface aqueous aerosols. founder molecular dynamics, B J Alder, pointed out long ago that hydrodynamic behaviour emerged when symmetry a random, thermalised population hard spheres—billiard balls—was broken by flux energetic molecules. Despite this, efforts over two centuries to solve turbulence finding top-down solutions Navier–Stokes equation failed. It is theoretical chemistry try bottom-up solution. Gibbs free energy drives circulation arises from entropy difference between incoming low-entropy beam visible ultraviolet photons outgoing higher-entropy infrared whole 4? solid angle. role most molecules with highest velocities will affect rovibrational line shapes water, carbon dioxide far wings, where there largest effect on radiative transfer hence calculations atmospheric temperature. state determined interaction radiation, fluid dynamics microscopic scale, propagation through mesoscale macroscale. take simulate accurately. A challenging programme research proposed, involving ab initio simulation an air volume, starting upper stratosphere. aim obtain scaling exponents turbulence, providing physical method upscaling numerical models. Turbulence affects chemistry, radiation fundamental, level thus basic concern it applies atmosphere, which consists motion.