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  • Physics  (689)
  • Atomic, Molecular and Optical Physics  (343)
  • 1
    Electronic Resource
    Electronic Resource
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 35 (1997), S. 1561-1573 
    ISSN: 0887-6266
    Keywords: glass transition ; isobaric ; isochoric ; polymer ; poly(carbonate) ; PVT behavior ; free volume theory ; Physics ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Pressure-volume-temperature (PVT) studies were performed on a glass-forming polymer, poly(carbonate) (PC), under both isobaric and isochoric (constant volume) conditions. An isochoric glass transition was observed and the formation points were found to be consistent with those obtained isobarically. Although the isobaric and isochoric responses were, as expected, the same in the rubbery state, the glassy state values were found to be different and dependent upon the glass formation history. The isobaric data exhibited larger changes in going from the rubber to the glass, hence a “stronger” glass transition, than did the isochoric data. Inserting the experimental values for the thermal expansion coefficient α and isothermal compressibility β, into appropriate thermodynamic relations, measures of the strength of each transition are defined. Strength estimates based on literature values of α and β are compared to the experimental measures of the isochoric and isobaric transitions. In addition, both the isobaric and isochoric PVT results were analyzed in terms of the Fox and Flory free volume theory which assumes that the glass transition is an iso-free volume state. While the isobaric results were consistent with the Fox and Flory theory, the isochoric results were not consistent with the idea of an iso-free volume glass transition. © 1997 John Wiley & Sons, Inc. J Polym Sci B: Polym Phys 35: 1561-1573, 1997
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    International journal of legal medicine 109 (1996), S. 147-149 
    ISSN: 1437-1596
    Keywords: Gunshot wounds ; Momentum ; Physics ; Wound ballistics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Notes: Abstract Shooting incidents are often portrayed as resulting in a sometimes violent backwards displacement of the victim. This opinion is also not infrequently held by expert witnesses. The physical force responsible for this would be momentum (mass x velocity). The physics of momentum in ballistic injury is explained in detail. The maximum momentum transferred from different small arms projectiles including large calibre rifles and a 12-gauge shotgun only results in a backwards motion of a 80 kg target body of 0.01–0.18 m/s, which is negligible compared to the velocity of a pedestrian (1–2 m/s). Furthermore, counterbalance is constantly maintained by neurophysiological reflexes. So the effect of the momentum transferred from the missile is virtually zero and there is no backwards motion of the person shot. Empirical evidence verifying these calculations can be obtained from hunting big game, from human gunshot victims and from a video documentary demonstrating the lack of any backwards motion of a person wearing body armour after hits from a centre fire rifle. So the alleged backwards hurling of a person shot is nothing but a myth which should be refuted not only because it is incorrect but also because it can result in miscarriages of justice.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 435-440 
    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
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1695-1705 
    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
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1151-1155 
    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: 3 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 1307-1307 
    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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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 485-488 
    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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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 195-216 
    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: X-ray photoelectron spectroscopy and multiple scattering Xα calculations have been applied to a series of iridium halide complexes in order to corroborate the nature of the bondings inherent in this class of compounds. Our results seem to substantiate contentiously that higher oxidation states of iridium favor the formation of covalent bonds. This conclusion is based on the observation that (1) successive bombardment of the iridium species by Ar ions almost definitely leads to a configuration in which iridium is bound to at most one halide ion, and (2) the theoretical charge per ligand ion approaches systematically a value of {1-} in the limit as the formal oxidation state of iridium approaches {1+}. The theoretical results are further arthenticated by the fact that the experimental ionization energy of the Ir(4f) level in the different iridium halide complexes studied is seen to decrease as a result of exposure to Ar ions.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 849-858 
    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 quasi-relativistic approach to the MO-LCAO method is formulated taking into account the relativistic effects with an accuracy up to (v/c)2 terms, the relativistic part of the electronic interaction in the Hamiltonian being neglected. In the framework of this approximation a set of SCF equations of the Roothaan form is derived; here only the relativistic analogue to the closed shell systems with one-determinant wave functions is considered. In so doing three types of relativistic corrections arise which are quite similar to those of the Pauli equation for one-electron atoms. The new matrix elements appearing due to these corrections can be reduced to some common integrals, which have to be calculated with relativistic radial atomic functions. The method allows a semi-empirical approach to the problem and does not require the Dirac four-component atomic functions (unknown in the most cases), thus making possible approximate quasi-relativistic electronic structure calculations of heavy-atom compounds.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 543-559 
    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: Quasi-relativistic (QR) versions of the CNDO and Mulliken-Wolfsberg-Helmholz (MWH) semiempirical methods based on the SCF-QR-MO-LCAO method given earlier are worked out. For the CNDO method only the basic formulas and matrix element expressions are given, while for the MWH one, the parametrization as well as the basis functions and group spinor overlap integral calculation were discussed. (PtCl6)2- complex was chosen for a test calculation. The energy level values and LCAO coefficients were obtained and compared with the nonrelativistic calculations. One of the results was the occurrence of a very strong reduction of the spin-orbit interaction due to covalency. The calculation proves the semi-empirical versions of the QR-MO-LCAO method to be quite realizable in practice.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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