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.