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  • Atomic, Molecular and Optical Physics  (112)
  • Wiley-Blackwell  (112)
  • Springer Nature
  • 1990-1994  (112)
  • 1955-1959
  • 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
    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 have recorded and analyzed the HeI PE spectra of the following molecules: 9,10-dihydroanthracene (1); 9,10(H)-anthracenone (2); 9,10-anthracenedione (3); 1,2,3,4-tetrahydro-9,10-anthracenedione (4); 1,4,1a,4a-tetrahydro 9,10-anthracenedione (5); 10-methylene-9,10(H)-anthracenone (6); and 10-(phenylmethylene)-9,10(H)-anthracenone (7). The PE spectra are assigned by comparison with those of the composite parts (i.e., by employing an orbital interaction model such as the composite molecule method). This approach, which works surprisingly well in the present instance, indicates that the carbonyl lone pair and the carbonyl π electrons interact negligibly with the outer π electrons of the aromatic unit(s). If no change in conformation of the component aromatic parts occurs, the spectrum of the composite molecule exhibits the additivity property. This result agrees with previous studies of benzophenones [3]. However, it is argued that the ordering of the strongly overlapped, low energy ionization bands of benzaldehyde and acetophenone should be changed to I1(π), I2(π) ≍ I3(no) and I1(π), I2(no), I3(π), respectively.
    Additional Material: 8 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 421-428 
    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 new type of correlation functional derived from the second-order expression for the correlation energy of an atom is proposed. The derived correlation potential contains one free parameter, which is determined by fitting the known pair correlation energy. The calculations with this potential in the Kohn-Sham approximation give rather accurate values for the matrix elements of different operators.
    Additional Material: 3 Tab.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 479-487 
    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 UV photoelectron spectra of 2-halogenofurans, together with 3-iodo and 2,5-diiodofurans, have been studied. The assignment of the lower energy region of the spectra was based on correlation of the ring π- and halogen levels in the related compounds, resolved vibrational structure, and in case of 2- and 2,5-diiodofurans by considering the relative intensities of their He I/He II spectra.
    Additional Material: 5 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 333-347 
    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 nonlocal weighted density approximation (WDA) to the exchange and kinetic energy functionals of many-electron systems proposed several years ago by Alonso and Girifalco in the context of density functional theory is used to compute, within the framework of the spherical jellium model, the ground-state electronic density, chemical potential, and total energy of neutral and negatively and positively charged sodium clusters containing up to N = 800 atoms. From these calculations, we study the behavior of the total energies per atom, chemical potentials, ionization potentials, I(N), and electron affinities, A(N). These results are compared with analogous calculations using the well-known Thomas-Fermi-Weizsäcker-Dirac (TFWD) approximation for the kinetic (TFW) and exchange (D) energy functionals. Calculations including the local density approximation (LDA) to the correlation energy in both WDA and TFWD functionals are also presented. © 1993 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 1349-1368 
    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 semiclassical density functional approach is used to evaluate the smooth part of the variation of the Hartree-Fock (HF) binding energy in atoms, from helium through xenon. The energy density functional is chosen with an improved form for the kinetic energy functional (KEF). The variation of the HF binding energy is split into smooth and oscillating (shell-structure) parts, in accordance with Strutinskyøs self-consistent averaging procedure, which is equivalent to a semiclassical ħ-expansion of the KEF. This enables a well-grounded evaluation of the oscillating part of the HF binding energy, which displays a quasi-periodic behavior expressing clearly the shell structure of atoms. © 1994 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 657-671 
    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 recently synthesized metal-encapsulated porphyrazine compound, [Sn(t-Bu)2]4-star-Ni(porphyrazine)-S8, shows very interesting structural and optical absorption features compared with other metal-centered porphyrazines, e.g., metal phthalocyanines (Pc). Using self-consistent-field local density theory, we studied the ground-state and excited-state electronic structure of this molecule and compared it with its metal phthalocyanine analog NiPc. The theoretical optical spectra including oscillator strengths are in good agreement with experimental absorption and show that the characteristic transitions at the so-called Soret band in NiPc are red-shifted in the new compound. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 621-632 
    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 set up a model for the adsorption energy for a closed-packed hexagonal monolayer deposited on a substrate surface of the same structure, but different lattice constant, as a function of the epitaxy angle between the principal axis. The surface substrate potential is expressed in the form of a periodic potential with symmetry and periodicity of the substrate surface. The particular case of lead underpotentially deposited on Ag(111) is examined. © 1992 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
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  • 9
    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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  • 10
    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.
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