Quasiclassical trajectory study of vibrational predissociation of van der Waals molecules: Collinear HexxxI/sub 2/(B /sup 3/Pi)

Journal Article · Sun Jul 01 00:00:00 EDT 1979 · J. Chem. Phys.; (United States)

OSTI ID:6151042

Woodruff, S B; Thompson, D L

Vibrational predissociation of the van der Waals molecule He...I/sub 2/(B /sup 3/Pi) has been investigated using quasiclassical trajectories. The study was restricted to collinear motion to allow comparisons with the quantum mechanical calculations of Beswick and Jortner (J. Chem. Phys. 68, 2277 (1978); 69, 512 (1978)). The unimolecular dissociation of He...I/sub 2/(B /sup 3/Pi) confined to a single adiabatic electronic potential-energy surface was studied as a function of the initial I/sub 2/ vibrational quantum state, where a zeroth-order approximation of the separation of the I--I and He--I/sub 2/ oscillators was made for the purpose of assigning initial states. The computed trajectory results show that the unimolecular decay as a function of time obeys the exponential decay law quite well. The computed decay rates are in accord with the quantum mechanical values and with experimental measurements.

• Research Organization: University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6151042
• Journal Information: J. Chem. Phys.; (United States), Vol. 71:1
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
CHEMICAL REACTION KINETICS
PREDISSOCIATION
HELIUM
VAN DER WAALS FORCES
IODINE
CLASSICAL MECHANICS
MOLECULES
QUANTUM MECHANICS
TRAJECTORIES
VIBRATIONAL STATES
CRYOGENIC FLUIDS
DISSOCIATION
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUIDS
HALOGENS
KINETICS
MECHANICS
NONMETALS
RARE GASES
REACTION KINETICS
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)