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  • Computational Chemistry and Molecular Modeling  (9)
  • Wiley-Blackwell  (9)
  • National Academy of Sciences
  • American Chemical Society
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  • Wiley-Blackwell  (9)
  • National Academy of Sciences
  • American Chemical Society
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  • 1
    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
    Type of Medium: Electronic Resource
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  • 2
    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: A solution of the wave equation for the nuclear motion of a diatomic molecule with an exponential potential function and the rotational term included has been performed by the Schrödinger-Infeld-Hull factorization method. Two different procedures have been followed for the factorization of the wave equation, and in each of them, as type-B factorization is incapable of producing wave functions, it has been transformed to type-C factorization, and a complete set of wave equations have been obtained. Of the two procedures, although the former appears to be more direct, the latter is the more accurate and generalized one.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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 selected valence electron closed-shell MO theory of Pohl, Rein, and Appel has been modified with a view to accurately determining the potential energy curves and related spectroscopic quantities of alkali metal diatomics. Binding energies -De equilibrium internuclear distances re, vibrational force constants ke, and dipole moments μbond have been calculated by this method. For the determination of ke, however, use has been made of three different formulas. The calculated potential energy curves have been fitted to a semiempirical potential function constructed in terms of De, re, and ke and then following the Woolley and Dunham method, the harmonic force constants le, me, ne, and oe, the vibrational-rotational coupling constants αe, the vibrational anharmonicity constants wexe, and two other second order spectroscopic constants, viz., βe and γe, have been calculated with the potential function. The computed results have been compared with experiments wherever the latter are available and it has been observed that these results are in very good agreement with experiment.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 4
    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: A solution of the wave equation for the rotational-vibrational motion in diatomic molecules with a new exponential potential function is carried out in detail. The solution gives simple expressions for the wave functions, eigenenergies, and other related spectroscopic constants. With these expressions Franck-Condon factors for the R branches of the A 1∑u--X 1∑g+ band system of Ca2, have been calculated which are in excellent agreement with experiment. Various strengths and weaknesses of the present method are also discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 5
    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: Selected valence electron split-shell molecular orbital calculations have been performed on the diatomic interhalogen molecules in order to obtain their binding energies, equilibrium internuclear distances, vibrational force constants, dipole moments and nuclear quadrupole coupling constants. The results are compared with the corresponding closedshell values and with those of some previous semiempirical and nonempirical all valence electron calculations. It is observed that the selected valence electron split-shell molecular orbital method which involves the least amount of computations yields results in better agreement with experiment than other methods.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 6
    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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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: Semiempirical valence bond calculations have been performed on the symmetrical alkali trimers in order to obtain their potential-energy surface, binding energy, and equilibrium geometry. For these calculations original and generalized Rosen-Morse potentials for the ground state and two similar types of new potentials for the triplet state of alkali dimers have been used. At small internuclear distances the potential surfaces show a shallow well which extends into the entrance and exit valleys without an energy barrier. The trimers are found to be stable both in linear and bent configurations, but the most stable configuration in each case is linear and symmetric. The force constants corresponding to stretching and bending deformations of the trimers have been calculated for this configuration. It has been observed that unlike the stretching, the bending deformation does not sensitively affect the energy variation of the ground state of the trimers.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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 improved interaction potential has been devised for diatomic alkali halide molecules. This potential, in addition to similar attraction terms as in the Rittner potential, includes a new exponential for the short-range repulsion. The constant m in the exponential is seen to be well expressible in terms of the parameters of the Rittner potential. The new potential is also correlated with different properties, as for example, effective charges, effective radii, effective principal quantum numbers, etc., of the combining ions. Various spectroscopic constants, viz., the ionic dissociation energy Di, the vibrational-rotational coupling constant αe, the vibrational anharmonicity constant ωexe, as well as two second-order spectroscopic constants γe and βe have been calculated for this and for the Rittner potential. From comparisons between these two potentials, the new one has been observed better than the other.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1189-1207 
    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: A formalism has been developed to treat hydrogen-bonded A - H…B systems within the CNDO/2 and the MINDO/3 methodologies. In this formalism the interactions are divided into three distinct classes; those between (a) two hydrogen-bonded atoms, (b) one hydrogen-bonded and non-hydrogen-bonded atom, and (c) two non-hydrogen-bonded atoms. The last class of interactions is treated solely by the existing CNDO/2 or MINDO/3 method. For A -H…B systems, the core resonance integrals are individually parametrized depending upon the class of the interaction. Three types of A - H…B systems have been thus far parametrized. Nine hydrogen-bonded dimers have been studied using the new formalism and the current CNDO/2 and the MINDO/3 methods. MINDO/3 predicts very large interatomic (A -B) distances for the equilibrium geometry, and relatively small stabilization values for the hydrogen-bond energies. CNDO/2 predicts the reverse. The new formalism for both CNDO/2 and MINDO/3 predicts accurate geometries as well as energies for all nine dimers. The new formalisms are called CNDO/2H and MINDO/3H. A general discussion of the nature of hydrogen bonding as exhibited by CNDO/2H and MINDO/3H is presented.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
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