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  • 1
    Electronic Resource
    Electronic Resource
    Importance of correlation-gradient geometry optimization for molecular conformational analyses (1992)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 114 (1992), S. 5369-5377 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00039a057
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Isomerization activation barrier of a three atom dipolar cluster (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 8456-8460 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We searched for the minimum energy state of a three-atom dipolar cluster at a wide range of atomic dipole moment by simulated annealing and nongradient optimization. At the intermediate dipole moment (μ) range in which both the close pack and the linear states are of similar energy, the search for the lower energy close pack minimum requires a careful choice of initial guess. The isomerization pathway was followed along an assumed minimum energy path and the minimum energy cluster at a given isomerization coordinate was optimized with constraint imposed on the movement of atoms. The transition state was generally not located halfway along the assumed minimum energy path. The activation barrier was found to be lower than the inversion barrier of LJ3 (μ=0). The origin of the difficulty of searching for the close pack structure at intermediate μ appears to be its narrow range of phase space on the asymmetric potential surface. The contribution of the dipole energy to the total (%E) reveals the μ dependence for both isomers such that both isomers are dipole dominated structures at high μ. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476273
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Isomers of (LiBr) n n=4,5,8 and their interconversion (1993)
    Springer
    The European physical journal 26 (1993), S. 195-197 
    Details
    ISSN: 1434-6079
    Keywords: 36.40.+d ; 05.45.+b
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The structure and long-time dynamics of (LiBr) n n=4,5,8 were studied by optimization and molecular dynamics. The ring structure, double ring stack for (LiBr)8, was found to be the energy minimum. They are dynamically flexible and, particularly for (LiBr)4 and (LiBr)5, hardly isomerise into other isomers determined by optimization. (LiBr)8 is probably a promising candidate to exhibit dynamic coexistence among a number of isomers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01429142
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    On the role of polarization functions in SCF calculations of glycine and related systems with intramolecular hydrogen bonding (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 15-26 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio SCF results for glycine, which were obtained with different basis sets, are compared with the analogous results for glycine amide and β-alanine. Only minimal changes occur for the electron densities along the intramolecular H2N⃛H—O hydrogen bond, but major differences in the description of nonbonded interactions become evident upon inclusion of polarization functions. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440706
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio SCF structure investigation of β-hydroxypropionic acid and 3-aminopropionamide (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 929-941 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The potential energy surfaces of β-hydroxypropionic acid and 3-aminopropionamide have been investigated by means of RHF/4-31G calculations. Structures, reaction paths for internal rotations, and the respective energy barriers are reported. The influence of the various intramolecular interactions on structural and energetical properties is shown and compared to the results previously obtained for β-alanine. © 1996 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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