An Eight-Degree-of-Freedom, Quantum Dynamics Study of the Isotopic Effect on the Reaction: HD+C₂H

Journal Article · Thu Aug 28 04:00:00 EDT 2008 · Journal of Chemical Physics, 129(8):084303

DOI:https://doi.org/10.1063/1.2971184· OSTI ID:947048

Wang, Dunyou; Huo, Winifred M

An eight dimensional time-dependent quantum dynamics calculation is reported to study the isotopic reaction, HD+C₂H, on a new modified potential energy surface(PES). Initial-state-selected reaction probability, integral cross section and rate constants are presented in this isotopic reaction study. This study shows that vibrational excitations of HD enhance the reactivity, whereas vibrational excitations of C₂H only have a small effect on the reactivity. Furthermore, the bending excitations of C₂H, comparing to the ground state reaction probability, hinder the reactivity. This is consistent with calculation on the reaction of H₂+C₂H. The comparison of these two reactions also shows the isotopic effect in the initial-state-selected reaction probability, integral cross section and rate constants. The rate constant comparison shows that the HD +C₂H reaction has a smaller reactivity than the H₂ + C₂H reaction.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 947048
• Report Number(s): PNNL-SA-60839
• Journal Information: Journal of Chemical Physics, 129(8):084303, Journal Name: Journal of Chemical Physics, 129(8):084303 Journal Issue: 8 Vol. 129; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CHEMICAL REACTION KINETICS
EXCITATION
GROUND STATES
HYDROGEN DEUTERIDE
INTEGRAL CROSS SECTIONS
ISOTOPE EFFECTS
POTENTIAL ENERGY
VIBRATIONAL STATES