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  • 1
    Digitale Medien
    Digitale Medien
    The Hamiltonian for a weakly interacting trimer of polyatomic monomers (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 8022-8030 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The body-fixed Hamiltonian for a trimer of polyatomic monomers is expressed in terms of the distances between the monomer centers of mass and of the orientation angles of the monomers relative to the body-fixed frame. The particular case where the monomers are water molecules is considered in some detail. In this work we attempt to assess the possibility of using a computer algebra system to aid in the evaluation of the angular matrix elements. © 1995 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.470713
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  • 2
    Digitale Medien
    Digitale Medien
    All the bound vibrational states of H3+: A reappraisal (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7191-7203 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The 3D discrete variable representation (DVR) calculations of Henderson and Tennyson [Chem. Phys. Lett. 173, 133 (1990)] are reanalyzed to find the source of the nonvariational behavior highlighted by Carter and Meyer [J. Chem. Phys. 96, 2424 (1992)]. The discrepancy is found to be caused not by the use of incorrect boundary conditions, but by a failure of the quadrature approximation commonly used in DVR calculations. Corrected DVR calculations show variational but slow convergence. Calculations using the same intermediate vectors as the nonvariational calculations and a corrected final Hamiltonian show greatly enhanced convergence. The vibrational band origins computed with this method are converged to within 2 cm−1 up to 35 000 cm−1. A complete list of these is presented and comparisons made with previous predictions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.464711
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  • 3
    Digitale Medien
    Digitale Medien
    Reply to Comment on: Discrepancies between variationally calculated vibrational energies of H3+ (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 2426-2427 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.462045
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  • 4
    Digitale Medien
    Digitale Medien
    On the Meyer–Botschwina–Burton potential energy surface for H3+ (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 10104-10105 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The 87GTO/corrected H3+ potential energy surface of Meyer, Botschwina, and Burton [J. Chem. Phys. 84, 891 (1986)] has been widely used for studies of the H3+ system. It transpires that two slightly different implementations of this surface are in common use. This observation accounts for a number of small discrepancies noted in studies of the higher vibrational states of the ion.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.464402
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  • 5
    Digitale Medien
    Digitale Medien
    A configuration interaction study of phosphine using bonded functions (1976)
    Springer
    Theoretical chemistry accounts 41 (1976), S. 141-148 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Phosphine ; Cl study of ∼
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A computational study is made of the effect of basis set upon the energy, properties and inversion barrier of the phosphine molecule. The calculations are performed at both the SCF and CI level. The flexibility of the double zeta basis is discussed in the light of the results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01178074
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  • 6
    Digitale Medien
    Digitale Medien
    Direct formation of the CI Hamiltonian matrix from an expansion of Bonded Functions (1975)
    Springer
    Theoretical chemistry accounts 39 (1975), S. 289-300 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Configuration interaction (CI) expansions
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A method of forming the CI Hamiltonian matrix directly from a list of Bonded Functions and the MO-SCF wavefunction is proposed. For small expansions (circa 500 members) this method is definitely more efficient than the normal symbolic techniques and can be more efficient than iterative energy construction techniques.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00551540
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  • 7
    Digitale Medien
    Digitale Medien
    The use of supercomputers for the variational calculation of ro-vibrationally excited states of floppy molecules (1987)
    Springer
    Theoretical chemistry accounts 72 (1987), S. 265-276 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Vibration-rotation ; Variational method ; Supercomputers ; Diagonalisation
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The advent of supercomputers has led to great advances in electronic structure calculations and to the ab initio calculation of molecular spectra. Recent theoretical developments have allowed us to develop a two-step variational algorithm for the calculation of rotationally highly excited states of floppy molecules. This algorithm allows highly accurate nuclear motion calculations to be performed on low-lying ro-vibrational states and greatly extends the range of states that can practicably be considered. The algorithm has been adapted to run efficiently on the Cray supercomputers. Analysis of the timings suggest that construction of the secular matrix is highly vectorised and that the special structure of secular matrix can be used to give rapid diagonalisation. The limiting factor on these calculations is the available fast storage, but analysis suggests that this bottleneck could be removed by use of a Solid State Device (SSD). Sample results are given for calculations involving a range of rotational excitation. An adaptation of the algorithm to a loop of parallel processors is also suggested.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00529031
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  • 8
    Digitale Medien
    Digitale Medien
    Roy McWeeny (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1-2 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560600102
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  • 9
    Digitale Medien
    Digitale Medien
    The development of the idea of a chemical bond (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 645-655 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The development of the idea of a chemical bond is traced from Frankland to Heitler and London and beyond with emphasis on how electrons came to be considered essential to explaining the bond. © 1996 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    A general treatment of vibration-rotation coordinates for triatomic molecules (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 183-196 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An exact, within the Born-Oppenheimer approximation, body-fixed Hamiltonian for the nuclear motions of a triatomic system is presented. This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body-fixed axis system is related to these coordinates in a general fashion. Problems with singularities and the domain of the Hamiltonian are discussed using specific examples of axis embedding. A number of commonly used coordinate systems including Jacobi, bond-length-bond-angle, and Radau coordinates are special cases of this Hamiltonian. Sample calculations on the H2S molecule are presented using all these and other coordinate systems. The possibility of using this Hamiltonian for reactive scattering calculations is also discussed.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560390208
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