Quantum dynamics of X[sub 2]BC van der Waals clusters

Conference · Wed Jan 01 04:00:00 EST 1992

OSTI ID:6941584

Gray, S K

Wave packet calculations modeling vibrational predissociation in X[sub 2]BC(v[sup [prime]]) van der Waals clusters are discussed. A model involving three active degrees of freedom is used. Cluster lifetimes and BC vibrational product distributions are obtained, and compared with available experimental results for He[sub 2]Cl[sub 2], and Ne[sub 2]Cl[sub 2]. Some preliminary results for He[sub 2]I[sub 2] and Ne[sub 2]I[sub 2] are also discussed. Mechanistic issues, including the role of direct versus sequential mechanisms in leading to the production of 2X [plus] BC are addressed, as well as the role of intramolecular vibrational relaxation (IVR). Higher dimension extensions of the model are suggested. 3 figs., 3 tabs., 22 refs.

• Research Organization: Argonne National Lab., IL (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6941584
• Report Number(s): ANL/CHM/CP-78499; CONF-930159--4; ON: DE93006416
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CHLORIDES
CHLORINE COMPOUNDS
DISSOCIATION
HALIDES
HALOGEN COMPOUNDS
HELIUM CHLORIDES
HELIUM COMPOUNDS
IODIDES
IODINE COMPOUNDS
KINETICS
LIFETIME
MOLECULAR STRUCTURE
NEON CHLORIDES
NEON COMPOUNDS
NEON IODIDES
PREDISSOCIATION
RARE GAS COMPOUNDS
REACTION KINETICS
VAN DER WAALS FORCES
WAVE PACKETS