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  • Atomic, Molecular and Optical Physics  (6)
  • Organic Chemistry  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Application of the strong-coupling correspondence principle to atom-triatom collinear collisions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 95-104 
    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 strong-coupling correspondence principle has been used to calculate the T-V transition probabilities in the collinear collision of He and Kr with CO2. For a harmonic CO2 potential the results for He agree well with published quantum mechanical probabilities. For Kr the agreement is less satisfactory but at worst the ratio of quantum to semiclassical transition probability is approximately 0.2. Introduction of anharmonicity in the CO2 potential was found to increase the semiclassical transition probabilities but this may just be due to the lowering of the vibration frequencies.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190109
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  • 2
    Electronic Resource
    Electronic Resource
    The many-body expansion of the potential energy function for elemental clusters (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 95-102 
    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 many-body expansion of the potential energy function of elemental clusters is examined in general terms in regard to its convergence for microclusters and the bulk phase. The systems Ben and Lin are examined in detail. For Li it is clear that the many-body expansion has no low-order convergence, but it is shown that a potential of the form \documentclass{article}\pagestyle{empty}\begin{document}$$ V = aV^{(2)} + bV^{(3)} $$\end{document} gives good binding energies for Lin (3〈n≤9) and also a good value for the heat of atomization of the bcc crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370108
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  • 3
    Electronic Resource
    Electronic Resource
    Quantum mechanical calculations of vibrational transition probabilities in collinear atom-triatom collisions (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 105-112 
    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: Quantum mechanical calculations have been made of vibrational transition probabilities in the collinear collision of an inert gas atom with either CO2 or OCS. The dependence of the transition probability on the relative translational energy and the reduced mass is similar to that found for atom-diatom collisions. The transition P00 → 10 (excitation of the first stretching mode) is much greater than P00 → 01 (the second stretching mode). This is largely due to the difference in frequencies but it has been shown that there is an independent mass factor responsible for this difference.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190110
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  • 4
    Electronic Resource
    Electronic Resource
    Classical dynamics of the O + ClO → Cl + O2 and Cl + O3 → ClO + O2 reactions (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 659-674 
    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: An explicit function has been derived for the potential-energy surface of the ground state of ClO3 with the six interatomic distances as variables. This surface is valid over all configurations of the atoms. The surface has been used to calculate classical trajectories for the reactions R1: O(3P2)+ClO(2Π3/2)→ O2(3∑g-)+Cl(2)P3/2 and R2: Cl(2P3/2)+O3(1A1)→ClO(2Π3/2)+O2(3∑g-). An appreciable fraction (∼1/3) of the reactive trajectories for R1 go through a long-lived complex ClOO(2A″). The cross section decreases with increasing rotational state of the ClO; and 37% of the energy release is vibrational. The calculated rate constant at 298°K is 2.6 × 10-11 cm3/molecule sec. For reaction R2 there is no evidence of long-lived complexes. The product ClO is predominantly found in the backward-scattering direction. Most of the internal energy is carries off by ClO but O2 carried off most translational energy. An Arrhenius expression has been deduced from calculations at 220 and 300°K to give an A factor of 2.488 × 10-11 cm3/molecule sec and an activation energy of 1.543 kJ/mol.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140513
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  • 5
    Electronic Resource
    Electronic Resource
    The general analytic expression for S4-symmetry-invariant potential functions of tetra-atomic homonuclear molecules (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 287-295 
    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 of a homonuclear X4 molecule is an invariant of the atom permutation group S4 acting on the internal coordinates of X4. It is shown by means of invariant theory that six algebraically independent invariants and five additional invariants are required to express the general invariant function for this group. Explicit expressions for these 11 invariants are given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280210
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  • 6
    Electronic Resource
    Electronic Resource
    A comment on classical rainbow angles for atom-atom scattering (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 159-162 
    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 dependence of the rainbow angle on the depth of the potential well, the equilibrium distance, andthe force constant of the potential are discussed for several potential functions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390205
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  • 7
    Electronic Resource
    Electronic Resource
    Das Absorptionsspektrum des Radialens (1961)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 44 (1961), S. 1400-1413 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: HÜCKEL and SCF molecular orbitals habe been evaluated for radialene, the parent hydrocarbon of hexamethyl-radialene (hexaethylidene-cyclohexane). The energies of the excited singlet states of this molecule have been calculated by the PARISER-PARR method and also by considering the molecule to be made up of six weakly coupled ethylene fragments. The results are compared with the observed spectrum of hexamethyl-radialene. Both theoretical treatments show that the first absorption band at 38500 cm-l has symmetry B1u (in D6u or A2u (in D3d) which corresponds to a forbidden transition for the planar structure, but is allowed in the puckered D3d configuration. The more intense band at 48800 cm-l is probably E1u (in D6h) or Eu (in D3d) and is allowed in both the planar and the puckered configurations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19610440527
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  • 8
    Electronic Resource
    Electronic Resource
    Elektronenstruktur und physikalisch-chemische Eigenschaften von Azo-Verbindungen. Teil IX: Die Absorptionsspektren der Benzologen des Azobenzols, des Benzalanilins und des Stilbens (1961)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 44 (1961), S. 428-441 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The absorption spectra of azobenzene, benzalaniline, stilbene, and of their benzologues R—N=N—-R′, R—CH=N—R′, R—CH=CH—R′ (R, R′ = phenyl, 1-naphthyl, 2-naphthyl), have been compared from a qualitative point of view.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19610440212
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