Three-dimensional quantum mechanical studies of D+H$sub 2$ $Yields$ HD+H reactive scattering. II

Journal Article · Wed Oct 01 04:00:00 EDT 1975 · J. Chem. Phys., v. 63, no. 7, pp. 2854-2860

OSTI ID:4166531

Choi, B H; Tang, K T

Three-dimensional quantum mechanical calculations are carried out for the reactive scattering of D+H$sub 2$$Yields$DH+H on the Yates--Lester potential surface. The differential and total cross sections as well as the S-matrix elements are obtained and are compared with the corresponding results obtained on the Porter--Karplus potential surface. The differential cross sections and the distributions over final angular momentum states are in much better agreement with the experimental measurements than the previous results obtained on the Porter--Karplus surface. However, the calculated threshold energy for the reaction seems too high whereas the threshold on the Porter--Karplus potential seems too low. These dynamic attributes are discussed in terms of the two-body potentials between the atom and the molecule.

• Research Organization: Department of Physics, Pacific Lutheran University, Tacoma, Washington 98447
• NSA Number: NSA-33-002629
• OSTI ID: 4166531
• Journal Information: J. Chem. Phys., v. 63, no. 7, pp. 2854-2860, Journal Name: J. Chem. Phys., v. 63, no. 7, pp. 2854-2860; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

*DEUTERIUM-- ISOTOPIC EXCHANGE
400203* --Chemistry--Inorganic & Physical Chemistry--Isotope Exchange & Isotope Separation
CHEMICAL REACTION KINETICS
DIFFERENTIAL CROSS SECTIONS
HYDROGEN
MATRIX ELEMENTS
N40230* --Chemistry--Inorganic
Organic
& Physical Chemistry--Isotope Exchange & Isotope Separation
N60400 --Physics (Atomic & Molecular)--Collision Phenomena
S MATRIX
SCATTERING
TOTAL CROSS SECTIONS