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There are a total of 70 record(s) matching your query.
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A theoretical study of the excited states of Ag3
Author(s): Walch, Stephen P.
Abstract: Recently there was considerable interest in the properties and reactivities of small metal clusters. However, for the transition metal trimers, gas phase spectroscopy exists only for Cu3. Calculations are reported for the ...
NASA Center: NASA (non Center Specific)
Publication Year: 1987
Added to NTRS: 2005-10-13
Accession Number: 87N29632; Document ID: 19870020199; Report Number: NAS 1.26:181377, NASA-CR-181377
On nd bonding in the transition metal trimers: Comparison of Sc3 and Y3
Author(s): Walch, Stephen P.
Abstract: CASSCF/CCI calculations are presented for the low-lying states of Y3. Comparison of the wave functions for Y3 and Sc3 indicates substantial 4d-5p hybridization in Y3, but little 3d-4p hybridization in Sc3. The increased ...
NASA Center: NASA (non Center Specific)
Publication Year: 1987
Added to NTRS: 2005-10-13
Accession Number: 87N29631; Document ID: 19870020198; Report Number: NAS 1.26:181378, NASA-CR-181378
Theoretical research program to study transition metal trimers and embedded clusters
Author(s): Walch, Stephen P.
Abstract: The calculation of potential energy surfaces for chemical reactions was the focus of investigation. Two groups of reactions were considered: the subset of reactions important in H2 combustion, and high temperature air ...
NASA Center: NASA (non Center Specific)
Publication Year: 1986
Added to NTRS: 2005-10-13
Accession Number: 87N16084; Document ID: 19870006651; Report Number: NAS 1.26:180138, NASA-CR-180138
Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2
Author(s): Bauschlicher, Charles W., Jr.; Partridge, Harry; Langhoff, Stephen R.; Taylor, Peter R.; Walch, Stephen P.
Abstract: The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate ...
NASA Center: Ames Research Center
Publication Year: 1986
Added to NTRS: 2005-08-25
Accession Number: 88N10666; Document ID: 19880001284; Report Number: NAS 1.15:89302, NASA-TM-89302
Computed Potential Energy Surfaces for Chemical Reactions
Author(s): Heinemann, K.; Walch, Stephen P.; Levin, Eugene
Abstract: A manuscript describing the calculations on the (1)CH2 H2O, H2 HCOH, and H2 H2CO product channels in the CH3 OH reaction, which were described in the last progress report, has been accepted for publication in J. Chem. ...
NASA Center: Ames Research Center
Publication Year: 1993
Added to NTRS: 2005-08-25
Accession Number: 93N17407; Document ID: 19930008218; Report Number: NAS 1.26:191804, NASA-CR-191804
Computed potential energy surfaces for chemical reactions
Author(s): Walch, Stephen P.; Levin, Eugene
Abstract: A new global potential energy surface (PES) is being generated for O(P-3) H2 yields OH H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new ...
NASA Center: NASA (non Center Specific)
Publication Year: 1993
Added to NTRS: 2005-08-25
Accession Number: 94N20169; Document ID: 19940015696; Report Number: NAS 1.26:194600, NASA-CR-194600
Computed potential energy surfaces for chemical reactions
Author(s): Walch, Stephen P.
Abstract: Quantum mechanical methods have been used to compute potential energy surfaces for chemical reactions. The reactions studied were among those believed to be important to the NASP and HSR programs and included the ...
NASA Center: NASA (non Center Specific)
Publication Year: 1994
Added to NTRS: 2005-08-25
Accession Number: 94N33036; Document ID: 19940028530; Report Number: NAS 1.26:195835, NASA-CR-195835
Computed potential energy surfaces for chemical reactions
Author(s): Walch, Stephen P.
Abstract: The objective was to obtain accurate potential energy surfaces (PES's) for a number of reactions which are important in the H/N/O combustion process. The interest in this is centered around the design of the SCRAM jet engine ...
NASA Center: NASA (non Center Specific)
Publication Year: 1990
Added to NTRS: 2005-08-25
Accession Number: 91N13506; Document ID: 19910004193; Report Number: NAS 1.26:186877, NASA-CR-186877
Computed potential energy surfaces for chemical reactions
Author(s): Heinemann, K.; Walch, Stephen P.
Abstract: The work on the NH NO system which was described in the last progress report was written up and a draft of the manuscript is included in the appendix. The appendix also contains a draft of a manuscript on an Ar H H ...
NASA Center: NASA (non Center Specific)
Publication Year: 1992
Added to NTRS: 2005-08-25
Accession Number: 93N15356; Document ID: 19930006167; Report Number: NAS 1.26:190741, NASA-CR-190741
Accurate Energetics for the Unimolecular Decomposition of HN2
Author(s): Walch, Stephen P.
Abstract: We report internally contracted configuration interaction (ICCI) calculations along the constrained energy minimum (CEM) path for the addition of H to N2 with both CC-pVQZ and augmented CC-pVQZ basis sets. The results agree ...
NASA Center: Ames Research Center
Publication Year: 1994
Added to NTRS: 2004-11-03
Document ID: 20020010912
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