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  • Wiley-Blackwell  (212)
  • 2005-2009  (1)
  • 1980-1984  (211)
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  • 11
    Electronic Resource
    Electronic Resource
    Automatic geometry optimization for molecules with d orbitals. III. The EHT method with electrostatic correctionsPart II: see Ref. 1. (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 585-591 
    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: A procedure has been developed for automatic optimization of molecular structures in the EHT method with possible inclusion of electrostatic correction terms, operating with analytical formulas for the first derivative of the total energy in Cartesian coordinates in the s, p, d basis of Slater orbitals. Illustrative examples are given of optimization of the structural parameters of FeCl3, Fe2Cl6, FeCl4, FeCl4-, FeCl2, and FeCl2+ and of optimization of the reaction pathways of the dissociation of Fe2Cl6 yielding the other species of the above set. The values are in good argreement with the available experimental data; this agreement is discussed briefly in connection with the general applicability of the EHT method combined with automatic geometry optimization to theoretical study of compounds containing transition metal atoms.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190412
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  • 12
    Electronic Resource
    Electronic Resource
    Computer generation and identification of carcinogenic bay regions in benzenoid hydrocarbons (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 713-722 
    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: A computer-oriented algorithm is developed for identification and enumeration of carcinogenic bay regions in benzenoid hydrocarbons. The results are reported for geometrically planar benzenoid systems up to ten fused rings. They fully agree with those obtained in a different way by Balasubramanian et al. The advantage of the proposed method is that we can display all planar benzenoid structures and identify the carcinogenic bays in each of them.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230240
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  • 13
    Electronic Resource
    Electronic Resource
    Alcaloïdes bis-indoliques de Catharanthus ovalisPlantes malgaches, XXII. Partie XXI: Structure analysis by 13C-NMR. Spectroscopy of Pandicine, A Novel Bis-indole Alkaloid from Pandacastrum saccharatum PICHON, C. Kan-Fan, G. Massiot, B. C. Das & P. Potier, J. org. Chemistry, à paraître. (1980)
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 63 (1980), S. 793-805 
    Details
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Bis-indolic Alkaloids of Catharanthus ovalisVindolicine and fourteen bis-indolic alkaloids of the vinblastine group have been isolated from the aerial parts of Catharanthus ovalis MGF. Three of them: vincovaline, vincovalinine and vincovalicine had not been previously isolated from a Catharanthus species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/hlca.19800630407
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  • 14
    Electronic Resource
    Electronic Resource
    Molecular tight-binding method. I. Many-electron method for hole bands of molecular crystalsThis work was supported in part by the Polish Academy of Sciences within project No. MR-I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 967-991 
    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: A method for calculating ab initio electronic excitation energies of molecular crystals, based on a many-electron tight-binding approximation, is described. The method follows Frenkel's model for excitons and allows a many-electron treatment of the band-structure problem of molecular crystals. The case of hole bands is studied in detail and various versions of the method are considered. A computational scheme is proposed, in which approximate correlation corrections to the HFR matrix equations of the one-electron LCMO method are calculated. The main effects contributing to these corrections are the effect of relaxation of a molecular ion, the effect of intramolecular electronic-correlation change, and the effect of polarization of the remaining molecules in a crystal. The method developed in the present paper is applied to calculation of the hole bands of the HCP helium crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210603
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  • 15
    Electronic Resource
    Electronic Resource
    Molecular tight-binding method. II. One- and many-electron method for excess electron bands of molecular crystalsThis work was supported in part by the Polish Academy of Sciences within project No. MR.I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 993-1001 
    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 ab initio method for calculating the energies of excess-electron bands in a molecular crystal is developed. These energies represent the electron affinities of a crystal. The present method employs a tight-binding approximation to describe the molecules in a crystal and a set of local functions to describe the excess electron. One- and many-electron formulations of the method are given, the latter takes into account the effect of polarization of all the molecules in the crystal by the excess electron. A scheme for approximate determination of the electronic-correlation corrections to the one-electron bands is developed and applied to calculation of the excess-electron bands in the HCP helium crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560210604
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  • 16
    Electronic Resource
    Electronic Resource
    Quantum chemical calculation of phosphorescence microwave double resonance spectraOriginally submitted for the proceedings of the Kiev conference [Int. J. Quantum Chem. 16(1-4) (1979)] and was subsequently revised. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 863-869 
    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: Lifetimes of individual spin sublevels, vibronic intensities of phosphorescence, zero field splitting, hyperfine and nuclear quadruple tensors for the lowest triplet state, g factors, and dipole nature of microwave transitions have been calculated on the bases of CNDO and INDO methods taking into account spin-orbit, spin-spin, vibronic, and hyperfine interactions by perturbation theory. The results are in qualitative agreement with phosphorescence microwave double resonance data. Influence of intermolecular interaction on the zero field splitting are also investigated.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220502
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  • 17
    Electronic Resource
    Electronic Resource
    Direct calculation of lattice sums. A method to account for the crystal field effectsThis work was partly supported by the Polish Academy of Sciences within Project No. MR.I.9. (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 911-927 
    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: A method of direct calculation of lattice sums in three-dimensional crystals is reported. The method is based on annihilation of some lowest multipole moments of the unit cell by a redefinition of the unit cell content. As a result, properties of the infinite crystal can be calculated as usual by taking a finite cluster of unit cells, but surrounded by an additional surface layer of a charge density (e.g., a layer of point charges). This charge density distribution produces the electric field approximating that one of the rest of the infinite crystal. The method proposed is easily applicable in the SCFLCAO procedure as well as in any method using a cluster representation for an infinite crystal. The validity of the infinite crystal model for a finite crystal is also discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220506
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  • 18
    Electronic Resource
    Electronic Resource
    Diagrammatic valence-bond theory for finite model Hamiltonians (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 1003-1021 
    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: Valence bond (VB) diagrams form a complete basis for model Hamiltonians that conserve total spin, S, and have one valence state, φp, per site. Hubbard and Pariser-Parr-Pople (PPP) models illustrate ionic problems, with zero, one, or two electrons in each φp, while isotropic Heisenberg models illustrate spin problems, with only purely covalent VB diagrams. The difficulty of nonorthogonal VB diagrams is by-passed by exploiting the finite dimensionality of the complete basis and working with unsymmetric sparse matrices. We introduce efficient bit manipulations for generating, storing, and handling VB diagrams as integers and describe a new coordinate relaxation method for the ground and lowest excited states of unsymmetric sparse matrices. Antiferromagnetic spin-½ Heisenberg rings and chains of N ≤ 20 spins, or 2N spin functions, are solved in C2 symmetry as illustrative examples. The lowest S = 1 and 0 excitations are related to domain walls, or spin solitons, and studied for alternations corresponding to polyacetylene. VB diagrams with arbitrary S and nonneighbor interactions are constructed for both spin and ionic problems, thus extending diagrammatic VB theory to other topologies.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250606
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  • 19
    Electronic Resource
    Electronic Resource
    Chemical reaction as a quantum transition (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 691-700 
    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: In this theory a chemical reaction is treated as a quantum transition from reactants to products. The approach leads to a Franck-Condon-like factor for the evaluation of product energy distributions. Second-quantization representation is used to enable a Hamiltonian for reaction to be defined. A specific adiabatic method is used to describe the dynamics of nuclear motion. The theory is applied to the reactions HO + D → OD + H and ClI + D → Cl + ID. Polyatomic photodissociation can also be treated by a similar formalism.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260861
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  • 20
    Electronic Resource
    Electronic Resource
    Quantum-chemical study of electrophilic addition reaction of iodine to ethylene (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 699-705 
    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 relative stability of and barrier to interconversion of the two possible intermediates in the electrophilic addition of iodine to ethylene have been studied by means of ab initio molecular calculations with pseudopotential approximations. The geometries of the 2-iodoethyl and ethylene iodonium cations have been optimized by the energy gradient technique with pseudopotential approximations. From the results of the calculations, it is found that the only possible intermediate is the cyclic ethylene iodonium ion, as shown by experiments.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250408
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