Photodissociation of ozone in the Hartley band. Exploratory potential energy surfaces and molecular dynamics

Journal Article · Thu Mar 18 00:00:00 EST 1982 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100395a002· OSTI ID:5611254

Hay, P J; Pack, R T; Walker, R B; Heller, E J

Potential energy surfaces for the four /sup 1/A' states of ozone involved in photodissociation by uv radiation (220 to 280 nm) have been computed by ab initio techniques. Preliminary molecular dynamics studies on two of these surfaces are reported by using the Gaussian wavepacket photodissociation method to obtain a theoretical /sup 1/B/sub 2/ reverse arrow /sup 1/A/sub 1/ absorption spectrum.

• Research Organization: Los Alamos National Lab., NM
• OSTI ID: 5611254
• Journal Information: J. Phys. Chem.; (United States), Vol. 86:6
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
OZONE
PHOTOLYSIS
POTENTIAL ENERGY
ABSORPTION SPECTRA
EXPERIMENTAL DATA
SURFACES
ULTRAVIOLET RADIATION
CHEMICAL REACTIONS
DATA
DECOMPOSITION
ELECTROMAGNETIC RADIATION
ENERGY
INFORMATION
NUMERICAL DATA
PHOTOCHEMICAL REACTIONS
RADIATIONS
SPECTRA
400500* - Photochemistry