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

Journal Article · Sun Jul 01 04:00:00 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), Journal Name: J. Chem. Phys.; (United States) Vol. 71:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

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