Theoretical investigation of the neutral, anion, and cation forms of Criegee intermediates in the earth's atmosphere
The neutral, anionic, and cationic states of interstellar Criegee intermediate molecules (CH2OO, CH2OO-, CH2OO +) have been examined using ab initio electronic structure calculations at the B3LYP level with different basis sets using Density Functional Theory (DFT). The geometries have been optimized up through the 6-311++G(2d,2p) level and vibrational frequencies calculated using the 6-311++G(2d,2p) basis set. The energetic properties of Criegee intermediate molecules (CH 2OO), systems are also examined. The results will aid in determining the atmospheric significance and implications of the Criegee intermediates.
"Theoretical investigation of the neutral, anion, and cation forms of Criegee intermediates in the earth's atmosphere"
ETD Collection for Tennessee State University.