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  • Atomic, Molecular and Optical Physics  (28)
  • Wiley-Blackwell  (28)
  • Cambridge University Press
  • 1990-1994  (28)
  • 1980-1984
  • 1940-1944
  • 1991  (13)
  • 1990  (15)
Collection
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  • Wiley-Blackwell  (28)
  • Cambridge University Press
Years
  • 1990-1994  (28)
  • 1980-1984
  • 1940-1944
Year
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 153-166 
    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 pair-excitation-multiconfigurational-self-consistent-field (PEMCSCF) study with 10 configurations has been carried out on 3-methyl-1,2,4-oxadiazolin-5-one (3-methyl pseudosydnone) which has normal covalent bonds but is isoelectronic with 3-methyl sydnone for which no single covalent valence bond structure can be drawn. The PEMCSCF results were found to be very similar for the two isoelectronic compounds and an attempt was made to represent the bonding of the sydnone in only two simple molecular-orbital-valence-bond (MOVB) configurations using a Luken-type correlating orbital. A compact minimum basis of Slater-Transform-Preuss functions fitted by six cartesian gaussian orbitals (STP-6G) is used to express the compact representation for chemical comparison to experiment. The molecular geometry was gradient-optimized at the single determinantal level using a 6-31G extended basis set. “Orthonormal Resonance Analysis” is given for the two dominant configurations by noting that the Boys-Reeves configuration interaction algorithm is identical to the Pauling valence bond algorithm except for use of orthogonal molecular orbitals instead of atomic hybrid orbitals. This equivalence permits use of PEMCSCF atomic charges, bond orders, and dipole moments in a slightly modified valence bond interpretation of the unusual bonding of this compound. Although forcing a larger PEMCSCF problem into a minimum basis and only two configurations raises the energy, chemical interpretation is simplified. This comparison between a mesoionic compound and an isoelectric compound with normal bonding offers new understanding of the mesoionic effect.
    Additional Material: 3 Ill.
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 287-298 
    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 flow tube studies of the quenching of O2(b1Σg+), broad band emission of O2(b):M collision complexes was found to appear under the discrete rotational lines of the 0-0 band of the b1Σg+ → a1Δg electric quadrupole transition at higher oxygen pressures and on addition of foreign gases. Bimolecular rate constants for the collision-induced emission processes have been derived from the ratio of the intensities of the discrete lines and the continuum as well as from low-resolution measurements of the relative intensities of the b → a and b → X bands as a function of O2 and added gas pressure. They range from ≈10-21 cm3 s-1 for He to ≈4 × 10-19 cm3 s-1 for PCl3 vapor.
    Additional Material: 8 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 657-666 
    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: For large values of d = 3N, the radial distribution function of an N-particle system is sharply peaked near the hyperradius rm = (d - 2)/2k0, where k0≡(2/E/)1/2. This fact allows an approximate separation of the hyperradius, leading to many-dimensional hydrogenlike radial solutions. Kindred applications to dimensional scaling are also discussed, where d = DN, with D the spatial dimension. For the large D regime, illustrative analytic formulas are obtained giving the energy and effective nuclear charge for the lowest few S states of the helium atom.
    Additional Material: 1 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 173-179 
    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 short review concerns the protonation of Schiff bases by halogenic or carboxylic acids with a bias toward the chromophore of visual and bacterial rhodopsins. It is pointed out that the weak acids available in these pigments could not protonate the retinyl Schiff base 100% and that a supporting mechanism is needed to achieve full protonation. Our Fourier transform infrared studies both at room and low temperatures relating to this problem are summarized, and the propable role of water is emphasized.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 501-520 
    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 role, and limitations, of the fundamental physical quantities used in our current system of dosimetry for the protection of individuals against the hazardous effects of ionizing radiation is discussed briefly. A major limitation is the inability to correlate biological data, in a unified way, as a function of linear energy transfer with the consequent necessity for quality factors.From consideration of the various interaction processes undergone by charged particles in the equilibrium slowing down spectra generated by the incident radiation field, it is shown that good correlation of biological effects, for all radiation types, can be achieved in terms of linear primary ionization. The implication is that delta-ray effects play at most a very minor role, at moderate fluences, and that, consequently, the absorbed dose is an unsuitable parameter for describing radiation effects. Structure in the radiosensitive targets is observed to have a critical dimension of about 2 nm. It occurs only when double-stranded DNA is present and the magnitude of the inactivation probability is consistent with double-stranded breaks being the significant lesion. Calculation is made of the yield of lesions as a function of the mean free path for primary ionization.Differential spectra of radiation quality are obtained for monoenergetic electrons (0.2 keV to 30 MeV); for characteristic X-rays from carbon, aluminium, neon, potassium, copper, silver, and tungsten; for 50 kV X-rays, 250 kV X-rays, 241Am, 137Cs, and 60Co gamma rays; and for neutrons with energies between 0.1 and 50 MeV. Damage by electrons is shown to be predominant at the ends of their tracks between 50 and 200 eV, whereas this is not so for the proton recoil spectrum generated by neutrons above 1 MeV.Proposals are made for a unified system of dosimetry that is independent of radiation type and that obviates the need for quality factors. The method is thought to be of general applicability to irradiations by nuclides incorporated into mammalian cells, by ingested emitters, and by external sources.
    Additional Material: 6 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 717-719 
    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
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 423-436 
    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 analyzing asymmetric top rovibrational bands displaying both blended and resolved features is described. The two-phase computational procedure uses a modified version of the asymmetric rotor-band contour program FASTPLOT to generate a preliminary set of upperstate spectroscopic constants. The parameters are subsequently refined by employing the assigned line-fitting formalism of the ASYROT program using both resolved and blended features. The technique is detailed in a comprehensive analysis of the ν17 band of pyridine. Inclusion of quartic centrifugal distortion constants was found to satisfactorily model a high-resolution (0.004 cm-1) spectrum of this band, yielding a standard deviation of 0.00137 cm-1. The variation in the rotational parameters with vibrational quantum number is examined in terms of possible weak rovibrational perturbations to the ν17 state. An ab initio calculation of the ν17/ν27 Coriolis coupling constant indicates the observed results are consistent with the interaction of these two vibrational states.
    Additional Material: 3 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 141-151 
    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: Density functional calculations - with a local density approximation for the exchange and correlation energy - provide a numerically efficient method for determining total energy variations in molecules. Coupled with molecular dynamics techniques such as simulated annealing, they provide a scheme for probing large regions of configuration space in molecules. We outline the main features of the method and apply it to different ring isomers of S7O, S8, S7Se, Se8, and O8.
    Additional Material: 2 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 767-780 
    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 classical mechanics, the equations of motion for conservative systems, i.e., systems in which the sum of the kinetic energy T and potential energy V is constant, can be derived from a Lagrangian function \documentclass{article}\pagestyle{empty}\begin{document}$ L(\dot q,q) = T(\dot q) - V(q) $\end{document} via the Euler-Lagrange equation \documentclass{article}\pagestyle{empty}\begin{document}$ \left( {{d \mathord{\left/ {\vphantom {d {dt}}} \right. \kern-\nulldelimiterspace} {dt}}} \right)\left( {{{\partial L} \mathord{\left/ {\vphantom {{\partial L} {\partial \dot q}}} \right. \kern-\nulldelimiterspace} {\partial \dot q}}} \right) - {{\partial L} \mathord{\left/ {\vphantom {{\partial L} {\partial q}}} \right. \kern-\nulldelimiterspace} {\partial q}} = 0 $\end{document}, or from the Hamiltonian function H(p, q) = T(p) + V(q) via the Hamiltonian equations \documentclass{article}\pagestyle{empty}\begin{document}$ \dot q = {{\partial H} \mathord{\left/ {\vphantom {{\partial H} {\partial p}}} \right. \kern-\nulldelimiterspace} {\partial p}},\dot p = {{ - \partial H} \mathord{\left/ {\vphantom {{ - \partial H} {\partial q}}} \right. \kern-\nulldelimiterspace} {\partial q}} $\end{document}. The Hamiltonian function represents the energy of the system in terms of generalized coordinates q and momenta p, and is used as a basis for the so-called canonical quantization to obtain the corresponding Hamiltonian operator and, thus, the Schrödinger equation for the system. For dissipative systems, i.e., systems where mechanical energy is lost due to frictional forces, difficulties arise in the analogous for formalism even on the classical level. Although formal Lagrangian functions yielding the correct equations of motion can be given, problems exist in the physical interpretation of these Lagrangians and the corresponding Hamiltonians. This becomes even more obvious when these Hamiltonians are quantized in the usual canonical way. A major problem is connected with the violation of the uncertainty principle. A new classical Lagrange-Hamilton formalism will be proposed, which not only yields the correct equations of motion for position and momentum, but also allows a physical interpretation of the Hamilton function in terms of the energy of the system. Following the canonical method, the time derivative of physical quantities can be obtained via a modified Poisson bracket formalism. The question of the quantization of such classical dissipative systems is discussed using the most important examples, the damped harmonic oscillator, and the damped free particle. Special attention is paid to the problem of vanishing uncertainty products.
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  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 159-162 
    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.
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