Vibrational relaxation of Cl/sub 2/ by HCl and DCl and self-relaxation of HCl and DCl: A Monte Carlo quasiclassical trajectory study

Journal Article · Mon Mar 14 23:00:00 EST 1977 · J. Chem. Phys.; (United States)

OSTI ID:7316762

Bass, H E; Thompson, D L

A Monte Carlo quasiclassical trajectory study of Cl/sub 2/(v=1) + HCl(DCl) ..-->.. Cl/sub 2/(v=0) +HCl(DCl) and self-relaxation of HCl(v=1) and DCl(v=1) has been carried out. The relaxation of Cl/sub 2//HCl(DCl) was studied over the temperature range 800 to 2100/sup 0/K, HCl/HCl, over the range 1600 to 2600/sup 0/K, and DCl/Dcl, at 2100/sup 0/K. Semiempirical valence-bond potential-energy surfaces were used; the surfaces were obtained by using previously computed parameters and contain no adjustments employing the energy transfer data with which the calculated results are compared. The calculated results are in good accord with experimental results.

• Research Organization: Department of Physics and Astronomy, The University of Mississippi, University, Mississippi 38677
• OSTI ID: 7316762
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 66:6; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CHLORINE
COLLISIONS
DE-EXCITATION
DEUTERIUM COMPOUNDS
ELEMENTS
ENERGY LEVELS
ENERGY TRANSFER
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
HALOGENS
HIGH TEMPERATURE
HYDROCHLORIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MOLECULE COLLISIONS
MOLECULE-MOLECULE COLLISIONS
MONTE CARLO METHOD
NONMETALS
RELAXATION
TRAJECTORIES
VERY HIGH TEMPERATURE
VIBRATIONAL STATES