Quasiclassical trajectory studies of state-resolved bimolecular reactions: Vibrational distributions in triatomic products

Journal Article · Thu Jan 12 04:00:00 EST 1995 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100002a012· OSTI ID:6848661

Schatz, G C ^[1]

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1. Northwestern Univ., Evanston, IL (United States)

This paper describes theoretical and computational research aimed at understanding the vibrational state distributions of triatomic molecule products which are produced in diatom plus diatom reactive collisions. The primary computational tool in this research is quasiclassical trajectories, wherein the vibrational states of the products are determined by numerically calculating the [open quotes]good[close quotes] actions associated with vibrational motion. Four exothermic reactions are considered: OH + H[sub 2](D[sub 2]), H[sub 2][sup +] + H[sub 2], OH + CO, and NH + NO. The first two of these reactions are direct reactions which produce nonlinear product triatomics while the second two involve the formation of short-lived complexes and linear product triatomics. Our analysis considers energy partitioning between vibration, translation, and rotation and state distributions associated with the vibrational modes. Common features among all the reactions are that bend modes excitation is significant and that stretch mode excitation is accompanied by significant bend excitation. None of the vibrational distributions are statistical, but only the HOD stretch modes in OH + D[sub 2] and the bend mode of CO[sub 2] and N[sub 2]O in OH + CO and NH + NO show easily understood mode-specific propensities. 39 refs., 6 figs., 3 tabs.

• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 6848661
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 99:2; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200* -- Mathematics & Computers
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
CHEMISTRY
COMPUTER CALCULATIONS
DATA
DEUTERIDES
DEUTERIUM
DEUTERIUM COMPOUNDS
DYNAMICS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUIDS
GASES
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN ISOTOPES
HYDROXYL RADICALS
INFORMATION
ISOTOPES
LIGHT NUCLEI
MATHEMATICAL MODELS
MATHEMATICS
MECHANICS
MOLECULES
NONMETALS
NUCLEI
NUMERICAL ANALYSIS
NUMERICAL DATA
ODD-ODD NUCLEI
OXIDES
OXYGEN COMPOUNDS
PHYSICAL CHEMISTRY
RADICALS
STABLE ISOTOPES
THEORETICAL DATA
VIBRATIONAL STATES