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Record Details

Record 31 of 68073
Ab initio Potential Energy Surface for H-H2
Offline Availability: Go to Request Form
External Online Source: doi:10.1063/1.465894
Author and Affiliation:
Partridge, Harry(NASA Ames Research Center, Moffett Field, CA United States)
Bauschlicher, Charles W., Jr.(NASA Ames Research Center, Moffett Field, CA United States)
Stallcop, James R.(NASA Ames Research Center, Moffett Field, CA United States)
Levin, Eugene(Eloret Corp., Palo Alto, CA United States)
Abstract: Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- (mu)E(sub h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(sub 0) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.
Publication Date: Oct 15, 1993
Document ID:
19970015323
(Acquired May 20, 1997)
Accession Number: 97N71329
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Report/Patent Number: NASA-TM-112689, NAS 1.15:112689
Document Type: Reprint
Publication Information: J. Chem. Phys. (ISSN 0021-9606); Volume 99; No. 8; 5951-5960
Publisher Information: American Institute of Physics, United States
Contract/Grant/Task Num: NCC2-478
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 10p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright; Distribution as joint owner in the copyright
NASA Terms: POTENTIAL ENERGY; SURFACE ENERGY; HYDROGEN; COMPUTATION; SURFACE REACTIONS; SCATTERING CROSS SECTIONS; OPTICAL MEASURING INSTRUMENTS; INTERNUCLEAR PROPERTIES; ELASTIC SCATTERING; DISTANCE; COEFFICIENTS; DATA BASES
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