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  • Computational Chemistry and Molecular Modeling  (56)
  • 1990-1994  (33)
  • 1980-1984  (23)
  • 1970-1974
  • 1940-1944
  • 1
    Electronic Resource
    Electronic Resource
    Ab initio calculation of ESCA satellite intensities for a copper-chlorine complex (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 719-724 
    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 calculations carried out on the planar cluster CuCl42- suggest that the strong satellites at the high-binding energy side of inner-shell ESCA lines of Cu are due to charge relaxations in the σ-bonding orbitals which mix with Cu 3d. The satellite state with the largest intensity may be described as a one-electron excitation Cu 3d → Cl 3p.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170412
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  • 2
    Electronic Resource
    Electronic Resource
    A theoretical study of the selective alkali and alkaline-earth cation binding properties of valinomycin (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 109-116 
    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 an attempt to account for the selectivity displayed by valinomycin with respect to the binding of alkali metal cations, theoretical computations were performed of the interaction energies of this macrocyclic carrier with Na+, K+, Rb+, and Cs+. Subtracting from these interaction energies the corresponding dehydration energies of the cations yields a set of values of the energy balance, the ordering of which follows the ordering of the binding constants measured experimentally in polar solvents. The possibility of extending the procedure to the alkaline-earth cations Mg2+ and Ca2+ is examined.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560200709
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  • 3
    Electronic Resource
    Electronic Resource
    Electronic structure of triatomic interhalogens (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 435-440 
    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
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220220
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  • 4
    Electronic Resource
    Electronic Resource
    Cr—Cr Multiple bonding in binuclear complexes (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 425-436 
    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 simple analysis of the bonding between the d orbitals in binuclear complexes of chromium indicate that the usual multiple bond picture used to describe these systems is incomplete. This analysis is fairly general and depends only on the symmetry of these complexes and the rather weak coupling between the 3d orbitals on the two metal centers. A series of INDO calculations on Cr2Cl8-4 and Cr2(CH3)8-4 are reported, and suggest that the dominant description of the bonding is one of two Cr atoms antiferromagnetically coupled. Although this description properly accounts for the eclipsed versus staggered conformations found for these systems, the calculated bond length is too long. An analysis of the components of the wave function suggests that the role of multiple bonded structures (configurations) may be small but is important in its influence in shifting the very flat potential energy surfaces to shorter Cr—Cr distances.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230211
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  • 5
    Electronic Resource
    Electronic Resource
    Calculation of excited-state properties of some small molecules: Comparative study of the CNDO/S and CNDO/2-vn-1 potential methods (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1695-1705 
    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 transition energy and geometry of the lowest excited (nπ*) singlet and triplet states of CO, CS, HNO, H2CO, HFCO, and F2CO molecules are calculated by CNDO/S and CNDO/2-VN-1 potential methods, and the results are compared with those of experimental and ab initio theoretical studies, wherever available. In the calculation of the vertical transition energy, the performance of the CNDO/S method is seen to be generally more satisfactory than that of the CNDO/2-VN-1 potential method, while the reverse is true for the excited-state geometry. The CNDO/S method as such fails to describe the geometry of the excited state, but a combined version (CNDO/S-2) of CNDO/S and CNDO/2, as well as the CNDO/2-VN-1 potential method is fairly successful in this regard.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230502
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  • 6
    Electronic Resource
    Electronic Resource
    The use of localized molecular orbitals and the polarization propagator to identify transmission mechanisms in nuclear spin-spin couplings (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 663-677 
    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 extension of the IPPP (inner projections of the polarization propagator) method to theoretically analyze transmission mechanisms of indirect nuclear spin-spin couplings is presented. The localization technique used is modified so that all the canonical molecular orbitals of a compound may be localized to represent chemical bonds, lone pairs, and the corresponding antibonding molecular orbitals. These localized molecular orbitals, together with the polarization propagator, are used to obtain an intuitive picture of how a coupling is generated as a sum of terms, each one consisting of two particle-hole single excitations. This picture can be used to identify underlying transmission mechanisms and quantitatively evaluate their importance toward the total coupling. The paramagnetic spin-orbit and the spin-dipole interactions are studied in detail.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370505
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  • 7
    Electronic Resource
    Electronic Resource
    The TST-CEQ calculations on the heavy-light-heavy Cl + HCl reaction (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 75-83 
    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 paper, the TST-CEQ calculated results including the reactive cross sections and rate constants for the Cl + HCl reaction at the specified vibrational state of the HCl are presented. It is shown that the oscillatory behavior of the system in the three-dimensional world does not appear, and the larger the vibrational quantum number of HCl, the smaller the cross sections ¯QTST-CEQ (E, ν) are at a given total energy used in the calculations, but the larger the reactive rate, constants KTST-CEQ (T, ν) are at a given temperature. The KTST-CEQ (T, v) is the same as when first published, and the average reactive rate constants KTST-CEQ (T) are close to the ones by Garrett and Schatz et al.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560380107
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  • 8
    Electronic Resource
    Electronic Resource
    Two useful identities involving spherical harmonics (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 459-465 
    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: We present two identities that permit a simplification of some lengthy derivations with spherical harmonics. Examples of their use are given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560170307
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  • 9
    Electronic Resource
    Electronic Resource
    Electronic states near dislocations in transition metals: An application of quantum chemistry in technology (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 575-582 
    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: This paper outlines a model for calculating the localized states of a 〈 100 〈 edge dislocation in α-Fe. The model used for the calculations is based on the multiple-scattering model (SCF-X α-SW). The purpose of this research is twofold: (1) To determine changes in electronic structure of the lattice near the core region of defects in α-Fe. (2) The variations of hydrostatic pressure about an edge dislocation produce a rearrangement of the conduction electrons. The question is what electrical interaction might be expected between a dislocation and a charged solute atom. The calculations show that the electrons tend to flow away from the compression side toward the dilated regions. The electrical contribution to the binding energy of a solute atom and a dislocation in α-Fe is of the order of 0.01 Ry/electronic unit charge of the atom.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180229
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  • 10
    Electronic Resource
    Electronic Resource
    Comparative study of the structure and properties of ClF2 and Cl3 radicals by CNDO/2 and INDO methods (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 485-488 
    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
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190312
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