The computational chemistry and molecular modeling of environmentally important processes were discussed. The degree to which computational quantum chemistry is finding increasing use in the modeling of environmentally important processes was analyzed. The appropriate thermochemical cycles for the prediction of specific equilibrium constants were constructed. It was concluded that prediction of aqueous acidity constants is important in modeling environmentally relevant chemical phenomena.
|Original language||English (US)|
|Number of pages||9|
|Journal||Journal of Chemical Education|
|State||Published - Apr 1 2004|