Are classical molecular dynamics calculations accurate for state-to-state transition probabilities in the H + D sub 2 reaction

Journal Article · Thu Aug 23 04:00:00 EDT 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100380a033· OSTI ID:6478931

Zhao, Meishan; Truhlar, D G ^[1]; Blais, N C ^[2]; Schwenke, D W ^[3]; Kouri, D J ^[4]

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1. Univ. of Minnesota, Minneapolis (USA)
2. Los Alamos National Laboratory, NM (USA)
3. NASA Ames Research Center, Moffett Field, CA (USA)
4. Univ. of Houston, TX (USA)

We present converged quantum dynamics for the H + D{sub 2} reaction at a total energy high enough to produce HD in the v{prime} = 3, j{prime} = 7 vibrational-rotational state and for total angular momenta J = 0, 1, and 2. We compare state-to-state partial cross sections for H + D{sub 2} (v = 0-2, j = 0, J = 0-2) {yields} HD (v{prime} = 0-2, j{prime}) + H and H + D{sub 2} (v = 1, j = 6, J = 0-2) {yields} HD (v{prime} = 0-2, j{prime}) + H as calculated from classical trajectory calculations with quantized initial conditions, i.e., a quasiclassical trajectory (QCT) simulation, to the results of converged quantum dynamics calculations involving up to 654 coupled channels. Final states in the QCT calculations are assigned by the quadratic smooth sampling (QSS) method. Since the quasiclassical and quantal calculations are carried out with the same potential energy surface, the comparison provides a direct test of the accuracy of the quasiclassical simulations as a function of the initial vibrational-rotational state and the final vibrational-rotational state.

• OSTI ID: 6478931
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:17; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CALCULATION METHODS
COLLISIONS
CROSS SECTIONS
DEUTERIUM
DYNAMICS
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MECHANICS
MOLECULE COLLISIONS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
POTENTIAL ENERGY
ROTATIONAL STATES
STABLE ISOTOPES