Bianco Roberto, Hynes James T
Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA.
Acc Chem Res. 2006 Feb;39(2):159-65. doi: 10.1021/ar040197q.
Theoretical studies of the mechanisms of several heterogeneous reactions involving ClONO(2), H(2)O, HCl, HBr, and H(2)SO(4) important in atmospheric ozone depletion are described, focused primarily on reactions on aqueous aerosol surfaces. Among the insights obtained is the active chemical participation of the surface water molecules in several of these reactions. The general methodology adopted allows reduction of these complex chemical problems to meaningful model systems amenable to quantum chemical calculations.
描述了对大气臭氧消耗中涉及ClONO₂、H₂O、HCl、HBr和H₂SO₄的几种非均相反应机制的理论研究，主要集中在气溶胶水表面的反应。所获得的见解包括表面水分子在其中一些反应中的积极化学参与。所采用的一般方法可以将这些复杂的化学问题简化为适合量子化学计算的有意义的模型系统。
