The role of computational chemistry in the science and measurements of the atmosphere
Abstract
The role of computational chemistry in determining the stability, photochemistry, spectroscopic parameters, and parameters for estimating reaction rates of atmospheric constituents is discussed. Examples dealing with the photolysis cross sections of HOCl and (1 Delta g) O2 and with the stability of gaseous NH4Cl and asymmetric ClO3 are presented. It is concluded that computational chemistry can play an important role in the study of atmospheric constituents, particularly reactive and short-lived species which are difficult to investigate experimentally.
- Publication:
-
Sensing of Environmental Pollutants
- Pub Date:
- 1978
- Bibcode:
- 1978sep..conf....1P
- Keywords:
-
- Atmospheric Chemistry;
- Computer Techniques;
- Photochemical Reactions;
- Absorption Spectra;
- Ammonium Chlorides;
- Chlorates;
- Chlorides;
- Dissociation;
- Hydroxyl Compounds;
- Oxygen;
- Photolysis;
- Reaction Kinetics;
- Geophysics