Quantum calculations of mode specificity in reactions of H with HOD and H[sub 2]O

Journal Article · Thu Apr 15 00:00:00 EDT 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.464817· OSTI ID:6717928

Wang, D; Bowman, J M ^[1]

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1. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

We present approximate quantum calculations of cumulative reaction probabilities, rotationally averaged cross sections, and branching ratios for the reactions H+HOD and H+H[sub 2]O, using the Walch--Dunning--Schatz--Elgersma potential. The calculations are done using the reduced dimensionality, adiabatic-bend approach in which the three internal bending degrees of freedom are treated adiabatically. The H+HOD calculations focus primarily on the effect of vibrationally exciting the OH or OD local modes of HOD on the reactivity, the branching ratios to form the products HD+OH and H[sub 2]+OD, and their final vibrational state distributions. The calculations of the H+H[sub 2]O reaction focus on two initial vibrational states, one with three quanta of vibrational excitation in the local mode stretch, and one with two quanta in one local mode and one quantum in the other local mode. The results are generally in good agreement with experiments and previous calculations.

• DOE Contract Number: FG05-86ER13568
• OSTI ID: 6717928
• Journal Information: Journal of Chemical Physics; (United States), Vol. 98:8; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DEUTERIUM COMPOUNDS
CHEMICAL REACTIONS
HYDROGEN
WATER
ATOM-MOLECULE COLLISIONS
CROSS SECTIONS
EXCITED STATES
QUANTUM MECHANICS
ROTATIONAL STATES
VIBRATIONAL STATES
ATOM COLLISIONS
COLLISIONS
ELEMENTS
ENERGY LEVELS
HYDROGEN COMPOUNDS
MECHANICS
MOLECULE COLLISIONS
NONMETALS
OXYGEN COMPOUNDS
400201* - Chemical & Physicochemical Properties