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Record 42 of 68064
A new diabatic representation of the coupled potential energy surfaces for Na(3p P-2) + H2 yields Na(3s S-2) + H2 or NaH + H
External Online Source: doi:10.1063/1.461986
Author and Affiliation:
Halvick, Philippe(NASA, Washington, DC, United States)
Truhlar, Donald G.(Minnesota, University, Minneapolis, United States)
Abstract: A diabatic representation is presented of the coupled potential-energy surfaces for Na(3p P-2) + H2 yields Na (3s S-2) + H2 or NaH + H. The representation is designed to yield, upon diagonalization, realistic values for the two lowest energy adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.
Publication Date: Feb 15, 1992
Document ID:
19920043843
(Acquired Nov 22, 1995)
Accession Number: 92A26467
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Journal Article
Publication Information: Journal of Chemical Physics (ISSN 0021-9606); 96; 2895-290
Publisher Information: United States
Financial Sponsor: NASA; United States
Organization Source: NASA; Washington, DC, United States
Description: 15p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: ATOMIC COLLISIONS; ELECTRON STATES; HYDROGEN; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SODIUM COMPOUNDS; ADIABATIC CONDITIONS; HAMILTONIAN FUNCTIONS; QUENCHING (ATOMIC PHYSICS); SODIUM HYDRIDES
Imprint And Other Notes: Journal of Chemical Physics (ISSN 0021-9606), vol. 96, Feb. 15, 1992, p. 2895-2909. Research supported by NASA and NSF.
Miscellaneous Notes: Research supported by NASA and NSF
Availability Source: Other Sources
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