Rotational energy transfer in collisions of internally excited molecules. Effect of initial conditions and potential energy surface

Journal Article · Mon Jan 31 23:00:00 EST 1983 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.444871· OSTI ID:6523355

Thompson, D L; Blais, N C; Truhlar, D G

We report quasiclassical trajectory calculations for the effect of potential energy surface, initial vibrational state, and initial translational energy on cross sections for rotational energy transfer in nonreactive collisions. We also study whether the effect of initial vibrational excitation is different for systems that allow reaction from those that do not. The systems studied are Ar+HF, Ar+H/sub 2/, and H(D)+H/sub 2/ on a total of five potential energy surfaces. The most important trend is that if rotational-translational energy-transfer cross sections are small (<4a/sup 2//sub 0/) for the ground vibrational state, then they increase markedly upon vibrational excitation; but if they are large (20--110a/sup 2//sub 0/) for the ground vibrational state, then they change very little. We present tables of the state-to-state rotational energy cross sections to illustrate finer details of the trends.

• Research Organization: Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6523355
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 78:3; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular &amp; Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ARGON
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
ELEMENTS
ENERGY LEVELS
ENERGY TRANSFER
EXCITED STATES
FLUIDS
GASES
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
INORGANIC ACIDS
MOLECULE COLLISIONS
NONMETALS
RARE GASES
ROTATIONAL STATES