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  • 1985-1989  (1,768)
  • 1975-1979
  • 1965-1969  (482)
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  • 201
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 173-177 
    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: Our diatomic coupled cluster method with numerical orbitals has been applied to the Ne atom. Second, third, and full fourth order MBPT correlation corrections as well as coupled cluster correlation energies are reported.
    Additional Material: 1 Tab.
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  • 202
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    International Journal of Quantum Chemistry 31 (1987) 
    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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  • 203
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    International Journal of Quantum Chemistry 31 (1987), S. 187-194 
    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: It was shown recently by the present author that the double symmetrization and the double antisymmetrization are essential in the spin-dependent and the spin-free formalisms, respectively, to perform the exclusion of all the unnecessary spin eigenfunctions and the selection of a unique set of linearly independent spin eigenfunctions. The double antisymmetrized Wigner matric basis and the Wigner double symmetrized matric basis are presented in this article for N up to 6. The double symmetrization or the double antisymmetrization also results in a direct expansion method for the calculation of the orthogonal spin coefficients; this direct method does not require the knowledge of the wave functions of the N - 1 electron system. The modified method of Graebenstetter can also be used to calculate these orthogonal spin coefficients.
    Additional Material: 2 Tab.
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  • 204
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    International Journal of Quantum Chemistry 31 (1987), S. 243-249 
    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 algebra of the two-dimensional harmonic oscillator is exploited to obtain matrix elements between eigenstates of the Morse potential. This follows after mapping the latter into the radial equation of the former problem by means of a change of variable and the use of the angular variable as a dummy variable.
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  • 205
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    International Journal of Quantum Chemistry 31 (1987), S. 251-268 
    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.
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  • 206
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    International Journal of Quantum Chemistry 31 (1987), 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: Molecular orbital calculations (MINDO/3) using energy minimized molecular geometries were performed on oxidized and reduced lumiflavin and related methylated isoalloxazines, including cationic and anionic species. Close agreement with experimental geometry, photoelectron spectra, and NMR data supports the importance of optimized geometries for these molecular systems and provides the basis for interpretation of chemical and biological properties. Oxidized forms are shown to be most stable in the planar configuration but also highly flexible about the N(5) - N(10) axis; only 1 kcal/mol is required for a 10° bend. N(10) is generally out of the plane slightly; also, C(9)-methyl substitution introduces nonplanarity. The unsubstituted isoalloxazine is computed to be 0.76 kcal/mol (ΔH) less stable than its isomer, alloxazine. Calculations were also performed on enol as well as quinone-methide tautomeric forms.Reduced flavin geometry depends on methyl substitution pattern: N(10) substituted forms are bent with typical fold angles around 155°, whereas the unsubstituted reduced form is planar. Both oxidized and reduced forms are also flexible.Proton affinities were calculated for protonation and deprotonation of oxidized and reduced forms. Protonation of oxidized forms is favored at N(1) by 10-12 kcal/mol and produces somewhat nonplanar isoalloxazinium ions. In addition, ΔH for the two-electron reduction of lumiflavin is estimated to be -19.7 kcal/mol.In this paper investigations of geometric aspects are presented along with introductory and background material. Orbital structure and electron distribution studies are presented in paper II.
    Additional Material: 3 Ill.
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  • 207
    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: Based on MINDO/3 optimized geometries, molecular properties have been computed for lumiflavin and related methylated isoalloxazines. Excellent agreement with UV PES is obtained. Salient differences from previous work are identified in the interpretation of the spectra.Computed partial atomic charges are presented and discussed for both oxidized and reduced forms, including cationic and anionic species. The most polar portion of the isoalloxazine system is pyrimidine-like ring C because of the high polarity of the carbonyl groups. Otherwise, N(1) and N(3) are the most negative ring atoms in the oxidized and reduced forms forms; C(4a) is also very negative in reduced forms. N(5) and N(10) are more negative in reduced than in oxidized forms. It is shown in two-electron reduction that bond length changes are quite localized to the diazadiene portion of the molecule, but that changes in partial charges extend to rings A and B. Only the O=C—NH—C=O moiety does not experience much change in charge.Good correlation is obtained between MINDO/3 partial charges and proton NMR for both the aromatic and methyl protons on ring A, supporting the assignments by Grande and Müller. Also changes in 13C NMR spectra upon reduction are paralleled by changes in computed partial charges. The nature of two-electron reduction is analyzed in terms of changes in HOMO/LUMO as well as geometry and charge distribution. A table of computed properties is included for all compounds studied: total energy, ΔHƒ, ionization potential, electron affinity, and dipole moment.
    Additional Material: 4 Ill.
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  • 208
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    International Journal of Quantum Chemistry 31 (1987), S. 269-278 
    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 method of statistical exchange-correlation parameter is presented. It has been shown that there is only a small difference between the self-consistent, the statistical, and the αHF parameters. We suggest using statistical exchange-correlation parameters in molecular calculations.
    Additional Material: 4 Ill.
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  • 209
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    International Journal of Quantum Chemistry 31 (1987), S. 279-285 
    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: It is shown that the method of Adamowicz for basis sets reduction [Int. J. Quantum Chem. 19, 545 (1981)] is, in practice, a particular case of the method of maximum overlap. The relationships between these two methods are discussed analytically and by means of a simple numerical example.
    Additional Material: 1 Tab.
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  • 210
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    International Journal of Quantum Chemistry 31 (1987), S. 295-307 
    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 relativistic multiple scattering Xα method has been applied in order to calculate the eigenvalues and the charge densities of cis and trans diaminodichloroplatinum(II). The activity of the cis isomer as an antitumor agent is discussed in terms of the possible modes of coordination of certain fragments of the DNA molecule through the LUMO state of the cis Pt complex. Although possible, coordination of the trans isomer is rendered unlikely as a result of possible strain effects.
    Additional Material: 2 Ill.
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  • 211
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    International Journal of Quantum Chemistry 31 (1987), S. 287-293 
    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 article by Coulson on the relationhship of physics and mathematics has attracted our attention to problems already discussed by Titchmarsh, namely the distribution of quantum energy levels of a particle confined in a square or a cube with infinite potential-energy walls. These problems are identical to some classical problems in the theory of lattice points, which belongs to number theory. They are seemingly simple, but in fact they are very difficult and not yet completely solved. We summarize the most relevant results from number theory. Whereas the beautiful theorems bearing directly on the error with respect to elementary estimates only provide indications concerning the order of that error; theorems concerning mean values can be used as a basis for a physicist's guess on its asymptotic mean value.This paper has also been intended to contribute to bridging the gap between quantum mechanics and number theory.
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  • 212
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    International Journal of Quantum Chemistry 31 (1987), S. 327-327 
    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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  • 213
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    International Journal of Quantum Chemistry 31 (1987), S. 325-325 
    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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  • 214
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    International Journal of Quantum Chemistry 31 (1987), S. 329-329 
    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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  • 215
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    International Journal of Quantum Chemistry 31 (1987) 
    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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  • 216
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    International Journal of Quantum Chemistry 31 (1987), S. 331-331 
    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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  • 217
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    International Journal of Quantum Chemistry 31 (1987), S. 333-333 
    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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  • 218
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    International Journal of Quantum Chemistry 31 (1987), S. 309-323 
    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: Toward the goal of defining a molecular charge similarity idex that best quantifies the concept of molecular similarity as it relates to biological activity, we have evaluated a variety of definitions of the molecular charge distribution function, ρ, for use in the charge similarity index formalism. Spatially distributed nuclear charges are incorporated into electron distribution functions to approximately account for the screening of core electronic charge and to model the net effect of the total charge distribution in a manner that better reflects the inherent relation to the molecular electrostatic potential. The resulting charge similarity indices are evaluated based on their sensitivity to relative molecule displacement and their ability to meaningfully group or order a simple set of molecular structures: CH3CH2CH3, CH3OCH3, and CH3SCH3.
    Additional Material: 3 Ill.
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  • 219
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    International Journal of Quantum Chemistry 31 (1987), S. 335-335 
    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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  • 220
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    International Journal of Quantum Chemistry 31 (1987), S. 337-337 
    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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  • 221
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    International Journal of Quantum Chemistry 31 (1987), S. 345-359 
    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: Several techniques for calculating the Galois resolvents of polynomial equations are discussed and implemented. In particular, the method of power sums, in conjunction with the symbolic algebra program muMATH, is used to derive a complete set of explicit algebraic resolvents for the general sextic equation. A simple example, drawn from the theory of crystal elasticity, illustrates the utility of these results in answering the question “When is a polynomial equation (with multinomial coefficients) solvable?”.
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  • 222
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    International Journal of Quantum Chemistry 31 (1987), S. 339-343 
    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: Andrew Crowther Hurley was born in Melbourne, Australia, on 11 July 1926 and received his early education at Melbourne Church of England Grammar School. He graduated from the University of Melbourne with high honors in mathematics and natural philosophy and, in 1949, was awarded his M.A. with first class honors in the school of mathematics for his thesis “The Irreducible Crystal Classes in Four Dimensions,” his supervisor being Dr. Hans Schwerdtfeger. From 1950-1952 he was a member of Trinity College, Cambridge, and was awarded a Ph.D. for his research in theoretical chemistry under Sir John Lennard-Jones. In 1953 he returned to Melbourne and joined what was to become the Division of Chemical Physics of the Commonwealth Scientific and Industrial Research Organization (CSIRO). The award of a fellowship by Trinity College enabled him to spend two more years, 1954-1956, in the Theoretical Chemistry Department of the University of Cambridge, and this was followed by a year with Professor J.C. Slater's solid state and molecular theory group at the Massachusetts Institute of Technology. In 1957 Andrew again returned to the Division of Chemical Physics in Melbourne, where he has remained, except for the academic year 1962-1963, when he was Visiting Professor in Theoretical Chemistry at Iowa State University.
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  • 223
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    International Journal of Quantum Chemistry 31 (1987), S. 361-368 
    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 exact few-particle wave functions the choice of expansion has a strong influence on the ease with which the coefficients may be determined. Some expansions, such as those involving hyperspherical coordinates, require complicated expressions for Coulomb interaction potentials. The choice of expansion provides a possible means for minimizing algebraic problems in determining the exact wave function. The complexity due to the nonseparable terms in the potential occurs at different stages of the solution of the Schrödinger equation when the expansion is transformed. When solving recurrence relations to determine the wave function, it is necessary to understand the relationship between degrees of freedom in the solution and the boundary conditions. The degrees of freedom in the solution must be chosen to ensure that the wave function is continuous and normalizable and that the derivatives are bounded everywhere.
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  • 224
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    International Journal of Quantum Chemistry 31 (1987), S. 369-382 
    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 purely structural definition of aromaticity based on the average ring bond length and -bond order is proposed. The definition is illustrated for N-heterocycles by reference to theoretical STO-3G and 3-21G geometries and charges for some pteridine derivatives. The treatment focuses on the gross structural changes (i.e., ring size, overall degree of π-electron delocalization, and net ring charges), accompanying chemical changes, such as substitution, tautomerization, ring reduction, and deazination, as well as the structural interdependence of the two rings in a bicyclic ring system.
    Additional Material: 3 Ill.
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  • 225
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    International Journal of Quantum Chemistry 31 (1987), S. 383-391 
    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: Some of the problems, discussed recently, with the idea that every molecule has a structure can be removed by adopting the idea that some molecules have several structures with probabilities of transfer between them. This is supported theoretically by using diabatic energy surfaces and wave functions. Since these are not easy to define in general, their definition is given in the special case where the surfaces permute into one another. Two kinds of permutation operations are required. The analysis is given more fully for two intersecting diabatic surfaces. The analogy to the double-valued property of the wave function near a conical intersection is given.
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  • 226
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    International Journal of Quantum Chemistry 31 (1987), S. 393-403 
    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 3-21G basis set shares with its older cousin, the 4-31G basis set, a tendency to overestimate valence angles at nitrogen atoms and to underestimate seriously barriers to inversion at such atoms. The 6-31G* basis set generally yields greatly improved results in these respects. It is here shown that, for a variety of molecules, supplementation of the 3-21G basis set at three- or two-coordinate nitrogen atoms with a set of six d-functions having exponent 1.0 leads to optimized geometries and inversion barriers at such nitrogen centers in good agreement with results obtained with the 6-31G* basis set. This supplemented basis set, designated as 3-21G(N*), also leads to calculated vibrational frequencies in good agreement with those calculated with the 6-31G* basis set. The 3-21G(N*) basis set offers an economical alternative to the 6-31G* basis set, particularly for molecules containing several first-row atoms other than nitrogen.
    Additional Material: 2 Ill.
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  • 227
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    International Journal of Quantum Chemistry 32 (1987), S. 435-450 
    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 locality of conformational state with relation to the asymmetry in potential is proved. The adequacy of harmonic approximation of conformation wave function is discussed. Then, on the grounds of the rigorous definition of the conformation-vibrational state, the role of vibration in the information transmission and cooperativity is discussed by the calculation of statistical mechanics. In the rest of this article, the conformational change as a quantum transition is investigated in detail. The viewpoint of conformational transition with respect to electronic motion is stressed. On the basis of proposed selection rules, the approach to the conformational change that consists if multiple steps is clarified.
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  • 228
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    International Journal of Quantum Chemistry 32 (1987), S. 401-401 
    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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  • 229
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    International Journal of Quantum Chemistry 32 (1987), S. 409-409 
    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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  • 230
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    International Journal of Quantum Chemistry 32 (1987) 
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    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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  • 231
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    International Journal of Quantum Chemistry 32 (1987), S. 313-347 
    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: Neutral, ionic, and complete alternant systems are studied using the alternancy symmetry adapted (ASA) approach. This approach is based on an explicit construction of ASA operators that are up to the sign invariant with respect to the particle-hole symmetry transformation. These operators serve as building blocks of alternant systems, and they determine their characteristic properties. All Hamiltonians describing neutral alternant systems are explicitly constructed. Up to some minor restrictions, all Hamiltonians describing ionic and complete alternant systems are also explicitly constructed. Inversely, given a Hamiltonian Ĥ in a second quantization notation, one can easily check whether or not this Hamiltonian describes a neutral (ionic, complete) alternant system. All linear properties characteristic to neutral (ionic, complete) alternant systems are obtained. In particular, all one- and two-particle properties are derived in an explicit form. The properties obtained substantially generalize “classical” properties of alternant systems such as, in the case of neutral alternant systems, uniform charge density distribution, vanishing bond orders between atomic sites of the same parity, and alternancy selection rules for the electric dipole transitions.
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  • 232
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    International Journal of Quantum Chemistry 32 (1987), S. 397-397 
    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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  • 233
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    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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  • 234
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    International Journal of Quantum Chemistry 31 (1987), S. 455-461 
    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 problem of systematically coloring periodic patterns has interested textile designers, artists, and crystallographers since 1935. The classification of possible procedures has been seen to depend on space groups and their subgroups and factor groups. Crystallographers naturally worked in Euclidean three-space before generalizing to two, and then four, dimensions. The present treatment deals with the one-dimensional case in a manner that can easily be extended. Avoiding the crystallographers' customary emphasis on translations, among the various kinds of symmetry operations, allows the classification to be readily adapted to non-Euclidean geometries.
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  • 235
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    International Journal of Quantum Chemistry 32 (1987), S. 491-499 
    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 investigations on nonclassical polymers [4, 6, 12] have been extended to a new class of quasi-one-dimensional hydrocarbons. The latter are characterized by the occurrence of an infinitely narrow nonbonding band, originating from a new type of structural peculiarity. In contrast to the systems considered so far, the new polymers exhibit a strictly localized nonbonding band.
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    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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  • 237
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    International Journal of Quantum Chemistry 32 (1987), S. 655-661 
    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: Calculations of the single-particle intersubband transition energies are carried out for a two-dimensional electron gas confined in quantum well in GaAs-Alx Ga1 - x As heterostructures. A variety of samples is considered with different quantum well widths, electron densities, and aluminum concentrations. The calculations are based on a simultaneous self-consistent solution of Poisson and Schrödinger equations, including exchange-correlation effects. The results are compared with experimental data. In most cases the calculated subband energy spacings as well as the Fermi energies are in good agreement with the available experimental data. In addition, for a particular single asymmetric quantum well, the shift of the electron-hole recombination energy is calculated as a function of the two-dimensional electron density. The results emphasize the importance of the exchange-correlation effects as have been observed experimentally.
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    International Journal of Quantum Chemistry 32 (1987), S. 699-704 
    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: Avoided crossing of adiabatic potential energy curves is considered. A new scheme for the adiabatic-diabatic transformation is developed that is based on an interpolation performed on reduced one-electron density matrices. The procedure is tested on the N2 molecule.
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  • 239
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    International Journal of Quantum Chemistry 32 (1987), S. 711-722 
    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: Extended Hartree-Fock (EHF) equations are developed for the general open-shell case using a modified pair-orthogonality-constrained variation (POCV) method. The EHF energy is expressed in terms of corresponding orbitals that are required to remain orthogonal and paired for all arbitrary infinitesimal variations.The Euler equations for each set of orbitals are reduced to unique pseudosecular equations, the LCAO form of which may easily be derived. The Euler equations and the expressions obtained for the off-diagonal elements of the ∊γδ (γ, δ = a or b) matrices for the closed-shell case are identical to those obtained by Mayer, who used the generalized Brillouin theorem method. However, the present method yields equations for both closed- and open-shell cases and for any spin state.
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  • 240
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    International Journal of Quantum Chemistry 32 (1987), S. 15-25 
    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 theoretical exploration of the intercalative mode of binding with DNA of the antitumor drug bisantrene and the closely related but inactive drug LC 230487 indicates that both drugs show a preference for a major groove intercalation to GC sequences. In this mode of binding bisantrene is predicted, however, to have a greater affinity for DNA than LC 230487 due to a stronger and somewhat different network of H-bonding interaction with the double-stranded receptor. While this difference in the strength and pattern of the intercalative association could be considered as possibly related to the striking difference in their antitumor activity, the experimental observation that both compounds exhibit a practically indentical affinity constant for binding to DNA, confronted with the theoretical evaluation of different affinities for intercalative association suggest that LC 230487 could possibly interact with DNA by a different mechanism which does not lead to antitumor activity. This could perhaps consist of an exterior binding.
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  • 241
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    International Journal of Quantum Chemistry 32 (1987), S. 57-64 
    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 bimolecular hydroxyalkylation of the N2, 3-, O6, and 7-position of guanine by protonated oxirane has been studied using the MNDO molecular orbital procedure. The enthalpies of activation (relative to the isolated reactants) were calculated to be 12.5, 11.4, -4.8, and -4.9 kcal mol-1, respectively. The transition state geometries were characteristically SN l-like. The forming bonds reach ca. 0-2% of their final strengths while cleavage of the breaking bonds is ca. 77-87% complete. Their relative energies are dominated by electrostatic interactions between the reacting moieties with little to no charge transfer involved. The relevance of these results to the reactions of carcinogenic oxiranes and their derivatives with nucleic acids is discussed.
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  • 242
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    International Journal of Quantum Chemistry 32 (1987), S. 65-74 
    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 molecular dynamics free energy perturbation method was applied to study the solvation effect on the tautomeric equilibria in water solution as well as association of the nucleic acid base pairs in water solution and in vacuo. Tautomerization energies in vacuo calculated by the ab initio SCF-HF method differed from experiment by 1-2 kcal/mol, even if geometry optimization was performed and MP2 correlation energy calculated at 6-31G* basis set was added.
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  • 243
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    International Journal of Quantum Chemistry 32 (1987), S. 167-188 
    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: Mobile protons in water bound at the interface with the membrane are analogous in a number of respects to the conduction electrons in a thin layer of metal spread on the surface of a dielectric. The hypothesis analyzed in this paper is that such mobile hydrogen bonds may be paired by propagating electronic oscillations in polar side groups of the membrane. The model is dual to the BCS theory of electronic superconductivity in that (1) the mobile H+ bonds play the role of conduction electrons and (2) the pairing interaction has its origin in electronic excitations rather than lattice vibrations. The pairing mechanism is similar to that in Little's proposed room temperature organic superconductor, except that it involves transient alterations in ground state energies of polarizable electrons in a colorless membrane rather than polarization of dye-like side groups. Numerical estimates based on formulae applicable to metallic superconductors show that condensation of proton pairs would be feasible in small connected domains on the membrane surface if the water structure is closely packed and the effective mass of the protons sufficiently reduced (though significant disanalogies between the bound water and metal cases make the quantitative applicability of these formulae unlikely). Some of the factors that favor a superfluid transition are high salt concentration, polarizable macromolecules on the membrane that increase the three-dimensionality of the interaction, and the presence of proton donors and acceptors other than oxygen. The dynamic order inherent in a proton superflow could provide the basis for a wide variety of highly ordered motions in biological systems.
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  • 244
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    International Journal of Quantum Chemistry 32 (1987), S. 221-243 
    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: Dose-response relationships of drug-receptor binding show that receptor sites are, in many cases, singly occupied by the drug molecules. Although this single-site occupancy may be demonstrated for bound hormone analogues which inhibit, stimulate, or partially stimulate the response, the molecular occupancy of the receptor site is essentially statistical in character, and the observed binding constant may represent a sum of conformer contributions. These conformer contributions are proportionately weighted by the relevant conformer fractions of the drug and receptor for each interaction. In practice, more than one conformer may bind productively to the receptor, while, on the other hand, even within one identifiable conformation, restriction on the fraction of molecules eliciting a response could produce partial agonism. Thethermodynamic representation of explicit models of receptor interaction are reviewed taking into account the reference phase of the receptor environment and its potential heterogeneity. Decomposition of thermodynamic data for membrane-bound β-adrenoceptor agents shows that referencing the data to a hydrocarbon environment produces more comparative insight into enthalpic differences. Differences in the enthalpies of binding of the phenoxypropanolamine derivatives practolol and propranolol are largely due to loss of hydration on the amidic carbonyl moiety of practolol. Using this hydrocarbon model reference state for comparison, major differences in the enthalpies of binding of the amine moiety in phenethanolamines and phenoxypropanolamines are observed. There is a 6-7 kcal enthalpic loss in substituting a methyl group on the protonated amine moiety of noradrenaline, and a further similar loss of 6-7 kcal in substituting t-butyl for the isopropyl group. In contrast, the phenoxypropanolamine derivatives show an approximately constant mode of binding for these alkyl substituents. The possibilities that the amine moiety is sited differently in phenethanolamine and phenoxypropanolamine binding, and is multiply hydrogen bonded to three receptor sites in the natural hormone are explored. The identification of bioactive conformers in intracellular and membrane-bound receptor agents is also reviewed.
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    International Journal of Quantum Chemistry 32 (1987), S. 289-296 
    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 survey of 50 protein structures (47 globular and 3 fibrous) indicates that intrahelical ion pairs between oppositely charged residues (Glu-, Asp-/Lys+, Arg+) 3 or 4 residues apart along the helix may have a stabilizing effect on alpha helices exposed to solvent. It is found that the i, i ± 3/4 types of ion pairs are the most predominant, and their observed frequencies are significantly greater than their expected frequencies. Such a preference is not seen for the like-charged pairs which served as a control. It was found that the normalized frequencies of these ion pairs increased with the helix length. An analysis of the distances between the charged groups in ion pairs suggests that only about 20% of the ion pairs are stabilized by hydrogen bonding (salt bridged), about 40% by electrostatic interactions, and the remaining may be stabilized by solvation: forming water bridges or plumes of water molecules around the charged groups. The fibrous proteins, which have a proportionately larger solvent exposed area than the globular proteins, have a higher density of intrahelical or secondary structural ion pairs. They are distinguished from the globular proteins which contain fewer ion pairs/charged residues because of their smaller solvent exposed area. The results indicate that the ion pairs may have a stabilizing effect on alpha helices exposed to solvent.
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    International Journal of Quantum Chemistry 32 (1987), S. 331-339 
    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: Proton nuclear magnetic resonance (NMR) signals may be obtained from the human body in such a way as to produce images of anatomical slices. The NMR signal is mapped in the selected slice by application of field gradients which provide spatial encoding. Excellent NMR images are now obtained which are useful in clinical practice. Introduction of NMR imaging into major hospitals is proceeding rapidly, with 10 commercial companies supplying the market; over 500 whole body systems have been installed worldwide. As a method of medical imaging NMR has the advantage that it uses no ionizing radiation and is therefore inherently safe; moreover, it gives sections in transverse, coronal, and sagittal planes with equal ease, and has good tissue contrast and pathological contrast arising from relaxation time differences. Contrast may be improved by use of contrast agents. Current trends suggest that before very long, whole-body NMR systems will be found in all major hospitals.
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    International Journal of Quantum Chemistry 31 (1987), S. 625-638 
    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 we study the unitary transformations on the model space in quasidegenerate many body perturbation theory (QDMBPT). From this point of view we compare Brandow's and Kirtman's versions of QDMBPT up to the fifth order of perturbation expansion. We show that, starting from Brandow's QDMBPT, we can derive various versions of effective Hamiltonians order by order, of which the Kirtman's version is the simplest one. The operator of unitary transformation we express through the correlation operator.
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    International Journal of Quantum Chemistry 31 (1987), S. 639-647 
    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 the Xα method a generalized Hellmann-Feynman theorem has been derived, and its most important applications are presented. A formula for electronegativity using the definition of electronegativity given by Iczkowski and Margrave and the magnetic nuclear shielding factor and its relation to the electronegativity have been obtained. The virial theorem of the Xα method has also been derived with the aid of the Hellmann-Feynman theorem.
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  • 249
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    International Journal of Quantum Chemistry 31 (1987), S. 611-623 
    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: Conformational preferences of modified nucleic acid base N6-(N-glycylcarbonyl) adenine, gc6Ade, have been investigated using the quantum chemical PCILO (Perturbative configuration interaction using localized orbitals) method. The multidimensional conformational space has been searched using selected grid points formed by combining various torsion angles that take favored values derived from energy variation with respect to each torsion angle individually. The theoretically predicted most stable, minimum energy conformation of the molecule is such that the substituent on N(6) spreads away from the imidazole moiety of the adenine ring, thus keeping distal orientation. The preferred molecular orientation is stabilized by an intramolecular hydrogen bond from N(11)H of the amino acid to N(1) of the adenine. The carboxylic group of the substituent is trurned away in relation to N(11)H…N(1) and is perpendicular to the plane through the rest of the moleculeThe alternative stable conformation corresponding to an 0.8 kcal/mol higher energy has a coplanar carboxylic group turned towards the same side as N(11)H…N(1) and is exhibited in the crystal structure of the nucleoside derivative, gc6A. Energetically, the carboxyl group may change its orientation over a wide range, without much destabilization. This suggests probing by the carboxyl group of the molecular environment in the vicinity of the anticodon in tRNA.
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    International Journal of Quantum Chemistry 32 (1987), S. 239-244 
    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: Wave functions can be written, for short de Broglie wavelengths, in an eikonal form where the preexponential factor relates to the divergence of streamlines. A method is presented to calculate this divergence by generating the Jacobian of a variable transformation along a classical trajectory without requiring the simultaneous integration of adjacent trajectories. For a system with N + 1 degrees of freedom, there are 2(N + 1)2 differential equations that must be solved simultaneously to generate the trajectories and the Jacobian. Results are presented for a photodissociation cross section calculation in which the eikonal wave functions have been used in the transition integrals.
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    International Journal of Quantum Chemistry 31 (1987), S. 663-672 
    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: Iterative methods for computing eigenvalues and eigenvectors of large symmetric matrices are discussed using the language of multidimensional partitioning technique. New variants are proposed and found useful particularly for the computation of highly excited states of CI matrices.
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    International Journal of Quantum Chemistry 31 (1987), S. 673-684 
    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 interative technique to solve nearly singular systems of linear equations of quantum chemical interest is described and tested. The solution is split into regular and singular parts, the last being the resonating eigenvector.
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    International Journal of Quantum Chemistry 31 (1987), S. 693-693 
    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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  • 254
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    International Journal of Quantum Chemistry 31 (1987), S. 685-692 
    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 easy method of approximating the electron density of a molecule by expressing it as a sum of squares of atomic orbitals is described. The coefficients are determined by minimizing the error in the electric field. The optimal population analysis is an integration of this optimized density over the orbitals belonging to one atom. The Mulliken population analysis can be interpreted as the integral of a Mulliken density that is a similar expression with fixed coefficients. The two densities are compared in détail using calculations on the water molecule and, more briefly, HF, LiH, BH, and C2H4. The error in the densities is identified and examined. The optimal population analysis is strongly recommended as a practical improvement to the Mulliken populations.
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    International Journal of Quantum Chemistry 31 (1987), S. 695-696 
    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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  • 256
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    International Journal of Quantum Chemistry 32 (1987), S. 417-423 
    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 discuss the solution of the integral Dirac-Fock equation in momentum space. “Balanced” momentum-space gaussian functions are used to expand the large and small components of the Dirac 4-spinors. We show that this approach, which has been successfully used in atomic Dirac-Fock calculations, works equally well in molecular Dirac-Fock calculations.
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    International Journal of Quantum Chemistry 32 (1987), S. 389-405 
    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 nuclear physics classification of certain reaction cross sections that appear to be abnormally large for specific (usually narrow) energy ranges describes them as being due to resonance states and usually explains them by assuming that at these energies intermediate, quasistable nuclear states exist and control the whole process. In the present work we discuss very similar events in van der Waals (VDW) molecules, whereby a stable monomer is prepared in a state that is rotationally excited, and the excitation energy is subsequently converted into intermolecular translational energy. The process therefore results in dissociation of the complex if the excitation energy exceeds the VDW binding energy, and we discuss several convenient procedures for computing both the energies at which such rotational predissociation (RP) processes occur and their relative probabilities. Computational examples for the O2—Ar and N2—Ar systems are reported.
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  • 258
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    International Journal of Quantum Chemistry 32 (1987), S. 503-512 
    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: Total geometry optimizations are reported for Cr(CO)6, HMn(CO)5, Fe(CO)5, Ni(CO)4, Cr(C6H6)2, Fe(C5H5)2, Ni(C4H4)2, Cr(NO)4, (C5H5)Mn(CO)3, and (C6H6)Cr(CO)3. A variety of basis sets were examined, and, based on the results, a relatively compact and accurate basis set is proposed. The differences between the calculated and experimental metal-carbonyl, metal-benzene, and metal-nitrosyl bond distances average 0.03, 0.08, and 0.07 Å, respectively. Calculated metal-cyclopentadienyl bond lengths were found to be an average of 0.15 Å longer than experimental bond lengths. Addition of electron correlation at the perfect pairing GVB level reduced the average difference in the metal-cyclopentadienyl bond length to 0.08 Å.
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    International Journal of Quantum Chemistry 32 (1987), S. 533-538 
    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 alternant molecular orbital method to nonalternant molecules is presented. The key step involves generation of a set of localized virtual orbitals that are paired to the localized occupied orbitals (LMO'S). Each of the paired virtuals is required to occupy the same region of space as the corresponding LMO by applying a generalization of the Edmiston-Ruedenberg localization criterion. Illustrative calculations are reported for the water molecule. Using a double-zeta basis, it is found that the new paired orbital (PO) method gives approximately 20% of the available correlation energy at R = Re, 1.5Re, and 2Re. We speculate that the PO wave function may provide a good initial approximation for a subsequent many-body perturbation treatment.
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    International Journal of Quantum Chemistry 32 (1987), S. 563-567 
    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 developed connected moment expansions (CMXS) for the ground state energy are tested on an exactly soluble N-body problem. For a weak correlation limit the second order CMXS reproduce the correlation energy exactly, whereas for a strong correlation limit they account for half of the correlation energy. Going to higher orders, the CMX-LT approximation appears to be the most effective one. The results indicate that the CMX technique should be promising for the calculation of the correlation energy of other systems.
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    International Journal of Quantum Chemistry 32 (1987), S. 613-621 
    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 conformation of the dilithioacetylene molecule has been investigated up to the CCSD+T(CCSD) level with the 6-311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT(2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD+T(CCSD) level have shown that, although the second-order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D2h) structure is predicted to be the most stable one.
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    International Journal of Quantum Chemistry 32 (1987), S. 645-660 
    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 MODPOT SCE calculations using our own optimized well-balanced minimal basis sets have little basis set superposition error (BSSE) and have proven over the years to give reliable intermolecular geometries and interaction energies. Another approach, using ab initio potential functions from energy partitioned ab initio calculations, has also yielded reliable interaction energies and intermolecular geometries, including crystal structures.We used both of these techniques in comparing the results of a published large all-electron basis set calculation on the nitromethane dimer with the above methods. Our SCF intermolecular minimum energy was at the same internuclear distance as the large all-electron basis set. Our SCF interaction energy, corrected for BSSE, was only 0.4 kcal above the SCF energy of the large basis set SCF calculation corrected for BSSE. We also calculated the energy partitioned components with our ab initio MODPOT basis set and with the larger all-electron basis set and showed that the small difference in interaction energy was due to a small difference in the first-order electrostatic multipolar term. (We also calculated this term from correlated wave functions [SDQ-MBPT (4)] using both ab initio MODPOT and the larger all-electron basis sets). From values of the first-order electrostatic multipolar term from SCF and correlated monomer wave functions, the contribution to intermolecular interaction energy due to the use of correlated monomer wave functions has been estimated. Our results indicate either the dominant role of electrostatic term or near cancellation of the remaining components of intermolecular interaction energy. For cyclic nitromethane dimer at equilibrium distance these effects approach 0.9 kcal/mol (nearly 1/4 of total interaction energy). In addition, we showed that the semitheoretical expression and parameters we use for estimating the dispersion energy gave results very close to the published variation perturbation results from the larger basis set calculation.
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    International Journal of Quantum Chemistry 32 (1987), S. 729-735 
    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: Closed formulas for one- and two-center matrix elements are derived for an analytical arbitrary operator function in the harmonic oscillator basis. The method is based on the Baker-Campbell-Hausdorff (BCH) theorem and Cauchy's integral formula. A table is displayed showing some examples for the two-center case. A pertinent relationship with other works is discussed.
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    International Journal of Quantum Chemistry 32 (1987), S. 749-750 
    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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    International Journal of Quantum Chemistry 32 (1987), S. 757-758 
    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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  • 266
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    International Journal of Quantum Chemistry 32 (1987), S. 765-766 
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    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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  • 267
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    International Journal of Quantum Chemistry 32 (1987), S. 755-755 
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    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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  • 268
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    International Journal of Quantum Chemistry 31 (1987), S. 951-974 
    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: Within the framework of the general extended geminal model, two new approximate models EXGEM4 and EXGEM5 are introduced. The models are tested against full CI calculations on the water molecule for three different nuclear configurations and a full CI potential energy curve for the LiH molecule in the ground state. On the basis of these calculations, it is suggested that the models will yield electronic correlation energies with an accuracy of 1-2% of the corresponding full CI result.
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  • 269
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    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
    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: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
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  • 270
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    International Journal of Quantum Chemistry 32 (1987), S. 589-593 
    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: Hybridization, bond, and deviation angles as well as strain energies in Archimedean carbon clusters C24, C48, C60, and C120 are calculated within the iterated maximum overlap approximation.
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  • 271
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    International Journal of Quantum Chemistry 32 (1987), S. 623-643 
    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 the propagation step of the cationic polymerization, oxetane reacts with the protonated oxetane formed in the initiation step, with concomitant ring opening of the protonated oxetane. To describe properly bond making or bond breaking, it is necessary to use MC-SCF or CI calculations. We have carried out ab initio MODPOT/VRDDO MRD-CI calculations (by the multireference double excitation-configuration interaction technique of Buenker and Peyerimhoff into which we have also meshed a number of desirable computational options for ab initio calculations on large molecules). The CI calculations were carried out on strictly orthogonalized localized occupied and virtual orbitals in the reaction region, with the remainder of the occupied molecular orbitals being folded into an effective CI Hamiltonian. The calculated potential energy surfaces indicate that a preferred pathway for this reaction resembles an SN2 reaction with the oxygen of the oxetane attacking linearly along the C4—O direction of the protonated oxetane and inversion of the hydrogens around the C4 atom.
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  • 272
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    International Journal of Quantum Chemistry 32 (1987), S. 677-692 
    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 a previous paper, formulas for two-electron integrals over Cartesian Gaussian functions occurring in the Hylleraas-CI method have been given. This paper reports on the extension of those formula to three- and four-electron integrals and presents test results obtained by using the two-electron integrals for H2 With only 2 p-type polarization functions on each atom, the ground state energy calculated for H2 is only about 20 cm-1 higher than the exact value.
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  • 273
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    International Journal of Quantum Chemistry 32 (1987), S. 713-728 
    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: There is presented a novel, coherent procedure, based on the unitary group, for the computation of the spectra of atoms, molecules, solids, nuclei, and elementary particles. These spectra cover a truly remarkable energy range from a fraction to billions of electron volts. The procedure employs freeon orbitals that are free of energetically inert orbitals; e.g., ordinary spin orbitals for electrons, isospin orbitals for nuclei, and the product of ordinary spin orbitals and color orbitals for baryons. The Pauli principle requires the freeon spaces to be conjugate to the inert spaces. The spaces are spanned by Gel'fand states that have a simple, compact, pictorial representation in the form of Gel'fand structures (tableaux). The Hamiltonian for all systems is a second degree polynomial in the generators of the unitary group with parameters that determine the spectral scale and distribution and whose matrix elements are computed Lie algebraically. The unitary group supplies the unitary group quantum number and is the head group of chains of groups that supply additional quantum numbers.
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  • 274
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    International Journal of Quantum Chemistry 32 (1987), S. 751-751 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 275
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    International Journal of Quantum Chemistry 32 (1987), S. 759-760 
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    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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  • 276
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    Journal of Morphology 191 (1987), S. 17-23 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Previous studies have examined the isometric contraction properties of the two heads of the cat flexor carpi ulnaris acting as a single unit. In this study, the contraction properties and fiber architecture of each head of the flexor carpi ulnaris were determined separately and related to previous reports on the histochemical characteristics of this muscle. The morphology of retrograde-labeled motor nuclei for the two heads of the muscle was also examined. The humeral head had a significantly longer contraction time (48 msec) than the ulnar head (36 msec) as well as a significantly lower tetanic fusion frequency (28 Hz vs. 35 Hz). The maximum tetanic tension per gram of muscle tissue was 71% greater in the ulnar head. Motoneurons of the flexor carpi ulnaris formed a column 12 mm long and 0.5 mm wide in the center of the ventral grey in spinal segments C8 and T1. The ulnar head had α-motoneurons with greater soma diameters than those in the humeral head. The smaller soma diameter, slower contraction time, and weaker contraction in the humeral head correlate with the preponderance of oxidative-metabolic muscle fiber types found in the humeral head by other workers. These correlations suggest that the humeral head plays a major role in maintaining a sustained antigravity tension that prevents the wrist from buckling during standing.
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  • 277
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    Notes: Comparison of metamorphosis of skull and hyobranchial system in two species of neotenic salamanders reveals two different types of neoteny. Ambystoma talpoideum is completely neotenic owing to delayed metamorphosis. Notophthalmus viridescens exhibits limited neoteny as a result of incomplete metamorphosis. Morphological details of neoteny are compared to life history in both species in order to discuss the ecological morphology of the two neotenic strategies. Comparisons to Taricha granulosa, Triturus vulgaris, and Ambystoma gracile indicate that these two strategies are widely employed and may represent familial patterns.
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    Journal of Morphology 191 (1987), S. 247-263 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Using scanning electron microscopy I determined neuromast number and orientation, neuromast sensory epithelial surface area and relative position, hair cell number per neuromast, hair cell size, and stitch formation in aquatic urodeles. All aquatic salamanders examined (34 specimens, 20 species, 16 genera, nine families) had neuromasts. The basic pattern of neuromast organization was similar in all species, consisting of a single row of circumorbital (supraorbital + infraorbital) neuromasts and anteriorly along the snout two rows of nasal and three rows of maxillary neuromasts. Nasal and maxillary groups consisted of orthogonally oriented neuromasts. Variation in most parameters occured at every taxonomic level, between individuals of the same species, and even on opposite sides of the same individual. Among species, primary neuromast number ranged from 94 to 150, with plethodontids having higher numbers. Despite high intraspecific variation, neuromast number fell into a sufficiently narrow range to be useful systematically. Hair cell number per neuromast was greater in species with larger animals. Hair cell number per neuromast and number of primary neuromasts did not increase with growth. In some species primary neuromasts divided to form secondary neuromasts (together termed a stitch). Two types of stitches-transverse and longitudinal-were formed. Transverse stitches were characteristic of ambystomatids and cryptobranchids, longitudinal stitches were characteristic of proteids and salamandrids. Because transverse stitches are also characteristic of anurans, this trait may be the generalized condition in at least these two amphibian orders. With stitch formation total number of hair cells on the dorsal surface of the head of these animals can be increased over tenfold to almost 20,000. Ecologically, lentic forms tended to form transverse stitches, while lotic forms had single neuromasts in epidermal pits or longitudinal stitches in epidermal grooves. Lotic forms also tended to have more primary neuromasts and more nasal and maxillary neuromasts.
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    Journal of Morphology 193 (1987), S. 23-33 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The labral glands of Daphnia consist of three distinct functional units on each side: (1) several cells at the base of the head, (2) two large cells at the base of the labrum and one large cell (cell A) in the median part of the labrum and (3) one large cell (cell B) in the median part of the labrum. These gland cells do not form a syncytium, contrary to reports by previous investigators. With the exception of cell B, they have a well-developed rough endoplasmic reticulum and many active Golgi complexes. The Golgi activity changes during the molt cycle. The Golgi activity of the cells of the head base is different from that of the large cells of the labrum. Since clear exocytotic phenomena were not observed, the secretion can be assumed to flow into the hemolymph after accumulation in the enlarged intercellular spaces. Cell B has a distinctive cytoplasmic ultrastructure the function of which is not yet understood.The four large cells of the labrum are in contact with a duct cell (or several duct cells) characterized by a deep infolding of the plasma membrane. This delimits a narrow lumen, which contains no secretion. No passage of substance is visible from the gland cells to the duct cell(s).
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    Journal of Morphology 193 (1987), S. 63-73 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The adrenergic innervation of structures in the gills of six teleost species was studied with catecholamine fluorescence histochemistry. The species studied were the following: sand flathead, Platycephalus bassensis and blue-spot flathead Platycephalus caeuruleopunctatus (Platycephalidae); smooth toadfish, Tetractenos glaber (Tetraodontidae); Australian short-finned eel, Anguilla australis (Anguillidae); river blackfish, Gadopsis marmoratus (Gadopsidae); and common carp Cyprinus carpio (Cyprinidae).In all species except C. carpio fluorescent components were observed in the branchial nerves in the gill arch.In the arterio-arterial vascular pathway, the afferent and efferent branchial arteries were innervated only in Cyprinus. Fluorescent nerve fibres were found on afferent filamental arteries of all species except A. australis and on many afferent lamellar arterioles of all species except T. glaber. The secondary lamellae were devoid of fluorescent nerve fibres in all species. In Cyprinus and Anguilla, fluorescent nerve fibres were observed on occasional efferent lamellar arterioles. In Cyprinus, there was an additional innervation on the basal one-third of the efferent filamental artery. The innervation of the arteriovenous vascular pathway was similar in all species. Fluorescent nerve fibres were found on nutritive arterioles, and in the core of each filament between the surface epithelium and the wall of the filament venous sinus.Since most of the adrenergic innervation was found on afferent vessels of the arterio-arterial pathway, it is suggested that adrenergic nerves and circulating catecholamines may have distinct functions in the regulation of blood flow through the gills.
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    Journal of Morphology 193 (1987), S. 117-133 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Gross dissection, light microscopy, and transmission electron microscopy were used to generate a detailed understanding of the ovarian anatomy of the pipefish, Syngnathus scovelli. The ovary is a cylindrical tube bounded by an outer layer consisting of a smooth muscle wall and an inner layer of luminal epithelium, with follicles sandwiched between the two layers. A remarkable feature of this ovary is a sequential pattern of follicle development. This pattern begins at the germinal ridge with a gradient of follicles of increasing developmental age extending to the mature edge. The germinal ridge is an outpocketed region of the luminal epithelium containing early germinal cells and somatic prefollicular cells. Therefore, the germinal ridge and luminal epithelium share the same ovarian compartment and follicle formation occurs within this compartment. The mature edge is defined as the site of oocyte maturation and ovulation. The outer ovarian wall contains unmyelinated nerve fibers throughout. Longitudinally oriented unmyelinated nerves are also observed near the smooth muscle bundles associated with the mature edge. Oocytes near the mature edge are polarized such that the germinal vesicle (nucleus) is generally oriented toward the luminal epithelium. The sandwichlike organization of the ovary results in follicles that have a shared theca. An extensive lymphatic network is also interspersed among the follicles. Thus, the exceptional features of the pipefish ovary make it particularly well suited for the examination of early events in oogenesis. Specifically, we characterize pipefish folliculogenesis in detail.
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    Journal of Morphology 193 (1987), S. 185-196 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The hemocytes of Leiobunum limbatum, Mitopus morio, and Opilio ravennae number from about 8,000 (juveniles) to 41,000 (pregnant females) per microliter of hemolymph. Five different types of hemocytes occur in all three species and both sexes. According to their ultrastructural appearance and their similarities to other arthropod hemocytes these five types are designated as prohemocyte, plasmatocyte, granulocyte, coagulocyte, and spherulocyte. From the ultrastructural point of view the prohemocytes are interpreted as stem cells for plasmatocytes which on their part differentiate into granulocytes. Transitional stages which would indicate the origin of coagulocytes and spherulocytes could not be found.Granulocytes and spherulocytes are interpreted as being storage cells; coagulocytes burst when hemolymph is transferred to a microscopic slide. Plasmatocytes are involved in the removal of dead cells or cell fragments. Plasmatocytes are demonstrated as being able to phagocytize and digest bacteria.
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    Journal of Morphology 193 (1987), S. 225-239 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Pituitary glands of adult male lizards (Anolis carolinensis) were studied in an effort to monitor seasonal cytologic changes quantitatively. Cells were identified immunocytochemically and on the basis of ultrastructural characteristics.Electron micrographs of the anterior pars distalis (containing lactotropes, corticotropes, and gonadotropes) of lizards collected in spring and fall were analyzed morphometrically. Lactotropes are the most numerous cell type in this area and occupy the largest volume. They are closely followed by corticotropes. Neither kind of cell undergoes a marked seasonal change in number or size or in the percent of the analyzed volume they occupy. Morphometric and ultrastructural criteria indicate an increased level of activity in all three kinds of secretory cells in the spring, although changes are relatively modest in corticotropes and lactotropes.Gonadotropes occupy less than half the volume of either of the other secretory cells in the analyzed area, but undergo considerable seasonal modification. They are larger (〉 40%) and more numerous (20%) in the spring, and show an increase in biosynthetic organelles at this time. Although the density of secretion granules may be reduced in the enlarged spring gonadotropes, the number of granules per cell may not be altered seasonally.Seasonal changes in the three cell types analyzed are moderate in contrast to the cytologic modifications described in pituitary cells following castration or other experimental procedures. Necrotic cells appear to be a normal component of the pituitary gland of Anolis carolinensis throughout the year.
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    Journal of Morphology 192 (1987), S. 205-215 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Septate junctions develop initially just basad from apical junctional complexes at the apical ends of regenerating gastrodermal cells. The first morphological indication of differentiation of the junction is the appearance of gentle undulations of the plasma membranes of apposing cells. Subsequently dense dots develop at fairly regular intervals at the cytoplasmic surface of one cell, while SER cisternae become localized opposite them near the surface of the apposing cell. The dense dots are associated with bulges which narrow the intercellular space. Later the dense dots are replaced by filaments aligned along the inner leaflet of the parent cell. Strands of amorphous deposits form connections between SER cisternae and the sister membrane on the opposite side of the junction. Ruthenium red staining provides information on precursors which occupy the intercellular space between the apposed plasma membranes. As development of the junction progresses, ruthenium red stains only the newly formed septa but not the interseptal matrix. Regular arrangement of individual septa seems to be completed under the control of V-projections from both of their surfaces. Precursors for the structural material of the septa may be a secretory product derived from the SER. Dense dots and their derived filaments probably serve as reinforcing material for strengthening the cell membrane of the junction.
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    Journal of Morphology 192 (1987), S. 237-246 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Freshly extruded and hardened spermatophores of the spiny lobster, Panulirus interruptus, were compared using light and electron microscopy (EM). The spermatophore is composed of a sperm tube embedded in an acellular matrix. The sperm tube consists of tightly packed spherical cavities in an acellular material within which the sperm lie. The extruded spermatophore is white, soft, and sticky on all surfaces. The highly coiled sperm tube can be seen near the surface of the foot of the spermatophore, which is the side that will attach to the exoskeleton of the female. The opposite surface, the cap, will harden and darken after exposure to seawater. In the soft spermatophore, the matrix surrounding the sperm tube and extending from foot to cap is composed of small (2-μm) granules embedded in a loose weave of filaments. In the hardened spermatophore, the matrix is composed of small (4-μm) empty spheres. At the cap region the matrix darkens, and at the foot the granules dissolve to form a thick layer characterized by vertical striations. The structure of this spermatophore is compared to those spermatophores of other decapods that have been described at the EM level. The chemical composition and possible function(s) of the various components are discussed.
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    Journal of Morphology 193 (1987), S. 35-51 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Light and electron microscopy reveal that simple receptor cells in the jaw epithelium of sea urchin pedicellariae are connected by nerve tracts to the neuropile that coordinates jaw movements. The muscles responsible for jaw opening and closure and for flexion of the stem are all innervated in this neuropile. At least two types of vesicles occur at the simple synapses between neurone profiles and at neuromuscular junctions. The muscles include both striated and smooth fibres; however, their distribution varies according to pedicellaria type, and an unexpected arrangement exists in trifoliate pedicellariae.
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    Journal of Morphology 193 (1987), S. 75-89 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: In the whip spider Heterophrynus elaphus the first pair of legs is specialized to serve sensory functions. The morphology of these “whips” and the sensory organs of their tarsi and tibiae are described using scanning and transmission electron microscopy. The tarsus is normally subdivided into 74 segments and bears 7 types of sensory hairs: bristles, club sensilla, two types of porous sensilla, two types of rod sensilla, and leaflike hairs. In addition there are modified claws, 3 kinds of slit sense organs, a “pit organ,” a “plate organ,” and probably a joint receptor. The tibia is usually subdivided into 33 segments. In addition to bristles the tibia bears 7 trichobothria at constant locations and a lyriform slit sense organ. The functional and systematic implications of these findings are discussed.
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    Journal of Morphology 193 (1987), S. 99-116 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Vernalized gemmules of the marine sponge Haliclona loosanoffi were cultured at 20°C, fixed at 24-hour intervals (0-11 days), and processed for light microscopy by using a variety of absorption and fluorescent staining methods. The cytochemistry and morphology of development were compared to the well-studied developmental patterns of freshwater sponges and to the patterns described in the marine sponge Suberites domuncula. The precocious development of H. loosanoffi gemmules involves early morphogenesis occurring within the unhatched gemmule, as opposed to the patterns in freshwater sponges, where most development occurs after the gemmule hatches. Definitive sponge tissue surrounding a single osculum is present 9 days after release from dormancy.
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    Journal of Morphology 191 (1987), S. 1-15 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The cat hindlimb contains several long, biarticular strap muscles composed of parallel muscle fascicles that attach to short tendons. Three of these muscles -sartorius, tenuissimus, and semitendinosus -were studied by dissecting individual gold-stained fibers and determining the surface distribution of acetylcholinesterase-stained end-plate zones. In each muscle, fascicles were composed of muscle fibers that ran only part of the fascicle length and tapered to end as fine strands that interdigitated with other tapering fibers within the muscle mass. Most muscle fibers measured 2-3 cm in length. Fascicles of muscle fibers were crossed by short transverse bands of endplates (1 mm wide by 1-5 mm long) that were spaced at fairly regular intervals from the origin to the insertion of the muscle. The endplate pattern suggested that the fiber fascicles were organized into multiple longitudinal strips. In the sartorius, the temporospatial distribution of electromyographic (EMG) activity evoked by stimulating fine, longitudinal branches of the parent nerve confirmed that each strip was selectively innervated by a small subset of the motor axons. These axons appeared to distribute their endings throughout the entire length of the fascicles, providing for synchronous activation of their in-series fibers.
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    Journal of Morphology 191 (1987), S. 49-62 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: This paper offers a model for the normalized length-tension relation of a muscle fiber based upon sarcomere design. Comparison with measurements published by Gordon et al. (′66) shows an accurate fit as long as the inhomogeneity of sarcomere length in a single muscle fiber is taken into account. Sequential change of filament length and the length of the cross-bridge-free zone leads the model to suggest that most vertebrate sarcomeres tested match the condition of optimal construction for the output of mechanical energy over a full sarcomere contraction movement. Joint optimization of all three morphometric parameters suggests that a slightly better (0.3%) design is theoretically possible. However, this theoretical sarcomere, optimally designed for the conversion of energy, has a low normalized contraction velocity; it provides a poorer match to the combined functional demands of high energy output and high contraction velocity than the real sarcomeres of vertebrates.The sarcomeres in fish myotomes appear to be built suboptimally for isometric contraction, but built optimally for that shortening velocity generating maximum power. During swimming, these muscles do indeed contract concentrically only. The sarcomeres of insect asynchronous flight muscles contract only slightly. They are not built optimally for maximum output of energy across the full range of contraction encountered in vertebrate sarcomeres, but are built almost optimally for the contraction range that they do in fact employ.
    Additional Material: 10 Ill.
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  • 291
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    Journal of Morphology 191 (1987), S. 77-87 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Development and innervation of the lymph heart musculature of chicken, emu, rhea, and duck was studied by electron microscopy at posthatch ages from 3 days to adulthood. Development of innervation was monitored by acetylcholinesterase staining. Horseradish peroxidase was used to determine the extent of the transverse tubule network. Chickens were unusual among these birds in that lymph heart myocytes had already undergone a definitive differentiation and degeneration by 3 days. In ducks and ratite birds, lymph heart myocytes more slowly but progressively differentiate a cytomorphology that does not conform in all characteristics to cardiac or skeletal muscle and even resembles in some aspects, smooth muscle. Myofibrils become the dominant cytoplasmic structure, transverse tubules form ‘internal couplings’ with agranular reticulum cisternae, and ‘external couplings’ are formed between myocytes at myomyal junctions. The myomyal junctions also contain AChE-positive reaction product and some subplasmalemmal vesicles that lack a dense core. The lymph heart myocardium of ducks of 2 weeks demonstrated mitotic figures. In adult ducks the myosatellite cell numbers diminish and a characteristic pattern of myocyte degeneration appears. In juvenile ducks and ratites some myocytes differentiate to conductile cells, much as the conductile myocytes and myofibers of the blood heart. The lymph heart innervation is described, and the role of nerve in differentiation and maintenance of myocyte morphology in the lymph heart is discussed.
    Additional Material: 4 Ill.
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  • 292
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    Journal of Morphology 191 (1987), S. 145-149 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Scanning electron micrographs of microcorrosion casts of the renal vascular system of Pseudemys scripta and Testudo hermanni show fairly well-developed, round glomeruli in the former (mean diameter of casts: 83.1 μm) and fewer but bigger, ovoid glomeruli (mean diameter of casts: 111.1 μm/131.6 μm) in the more arid-adapted. T. hermanni. Furthermore, the intrarenal development of the pertiubular capillary system differs in these two species. These relatively minor morphological differences correlate well with the major differences in the ecology of these species, as well as with physiological data on urine composition from the literature.
    Additional Material: 5 Ill.
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  • 293
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    Journal of Morphology 194 (1987), S. 41-53 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The prominent accessory lobes of Lachi in birds are considered to be marginal nuclei; similar nuclei have been implicated in mechanoreceptive functions in snakes and lampreys. Reptile studies emphasized the involvement of the denticulate ligament with this mechanoreceptive function. This investigation examines the fine structure of the accessory lobes of Lachi in pigeons and their interaction with ligaments for features which might support such a mechanoreceptive function. In the lumbosacral area of the spinal cord, the lateral longitudinal ligaments and the ventral longitudinal ligament are hypertrophied. The ventral transverse ligaments are present only within the lumbosacral segments of the spinal cord and they interconnect with the lateral and ventral longitudinal ligaments. The lateral longitudinal ligament makes intimate contact with the spinal cord, and many glial processes from the spinal cord mingle with and are firmly attached to collagenous fibers of the ligament. The lobes lie dorsal to the lateral longitudinal ligament in the exact area where it interconnects with the transverse ligament. The lobe's multipolar neurons have a number of synaptic contacts but no unusual specializations were noted. Most of each lobe is composed of interdigitating saccular structures filled to varying degrees with flocculent material. The sacs are extensions of the cytoplasm of neuroglial cells, which also give rise to membranes surrounding neuronal processes and the sacs themselves. A possible functional relationship of the lobes and the ligaments of the lumbosacral spinal segments within the vertebral column is described.
    Additional Material: 7 Ill.
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  • 294
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    Journal of Morphology 194 (1987), S. 75-84 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Several morphological and functional characteristics of the rat gastrocnemius medialis and tibialis anterior muscle were studied in young, adult, and old rats to assess the influence of growth. Antagonist muscles were studied to determine how changes of muscle architecture and functional characteristics are influenced by the demands of increased body weight and by the specific roles of these muscles in locomotion.Both muscles change drastically, for instance, in muscle length, volume, physiological cross-sectional area aponeurosis length, and their muscular geometry changes allometrically for both muscles. The relationships between muscle length, distance between origin and insertion, tendon length, and tibial length also change with growth. Both muscles are rather pennate, so that the increase of physiological cross-sectional area is a major factor in the determination of muscle length.No significant difference could be shown for fundamental physiological characteristics (i.e., functional characteristics normalized for muscular dimensions such as maximal work per unit volume). The changes of morphological and functional variables of both muscles parallel each other as is apparent from the index of antagonist characteristics, which is constant for all variables studied with the exception of muscle volume and tendon length.Consequently, the considerable and similar changes of TA and GM morphology and functional characteristics that take place during growth from approximately four weeks postnatally is not caused by changes of muscular material but by changes of the amount and architectural arrangement of the material involved.
    Additional Material: 6 Ill.
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  • 295
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    Journal of Morphology 194 (1987), S. 143-161 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Between weaning and adulthood, the length and height of the facial skull of the New Zealand rabbit (Oryctolagus cuniculus) double, whereas much less growth occurs in the width of the face and in the neurocranium. There is a five-fold increase in mass of the masticatory muscles, caused mainly by growth in cross-sectional area. The share of the superficial masseter in the total mass increases at the cost of the jaw openers. There are changes in the direction of the working lines of a few muscles. A 3-dimensional mechanical model was used to predict bite forces at different mandibular positions. It shows that young rabbits are able to generate large bite forces at a wider range of mandibular positions than adults and that the forces are directed more vertically. In young and adult animals, the masticatory muscles differ from each other with respect to the degree of gape at which optimum sarcomere length is reached. Consequently, bite force can be maintained over a range of gapes, larger than predicted on basis of individual length - tension curves. Despite the considerable changes in skull shape and concurrent changes in the jaw muscles, the direction of the resultant force of the closing muscles and its mechanical advantage remain stable during growth. Observed phenomena suggest that during development the possibilities for generation of large bite forces are increased at the cost of a restriction of the range of jaw excursion.
    Additional Material: 9 Ill.
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  • 296
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    Journal of Morphology 194 (1987), S. 195-207 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The exocrine glandular system of the nymphs and the adults of Dysdercus cingulatus were studied. The D. cingulatus nymphs present 3 dorso-abdominal glands (lying under the 3rd, 4th, and 5th abdominal terga) and a pair of dorso-lateral pygidial glands on the pygidium (tergum 8). Histological and ultrastructural studies show that the upper and lower walls of the dorso-abdominal glands differ in structure; 3 types of cells were described: epidermal cells, unicellular secretory cells, and multicellular secretory units. Each of these exocrine glands plays an important part in the behavior of the nymphs (gregariousness, alarm, defense). The morphology of the various glands is discussed, and the chemistry of their secretions and their biological functions are considered.
    Additional Material: 30 Ill.
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  • 297
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    Journal of Morphology 191 (1987), S. 25-36 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The major anatomical divisions of the cerebellum of the European eel, i.e., corpus cerebelli, lobus vestibulolateralis, and valvula, were studied morphologically and morphometrically. There were differences in cerebellar cytoarchitecture and gross morphology in two stages of the eel life cycle, the trophic stage (yellow eel), and the reproductive stage (silver eel), which are characterized by different degrees of swimming activity. The principal differences between silver and yellow eels in the cytoarchitecture of the corpus cerebelli and the lobus vestibulolateralis were in distribution of Purkinje or Purkinje-like cells in the molecular layer, which is wider in silver eels, in part because of a decreased thickness of the granular cell layer. In the silver eel, the scattering of Purkinje cells was more evident in the lobus vestibulolateralis where the molecular layer is also thicker. The data indicate the transition from the yellow eel to the silver eel is characterized by a migration of granule cells from the ganglionic cell layer to the internal granular layer and by a further development of molecular layer components, e.g., parallel fibers, Purkinje-cell dendrites, etc. In contrast, the thickness of the granular layer and of the Purkinje cell layer, limited to the lower part of the valvula, decreased. There is also a slight increase of cerebellar volume in the silver eel. The volume of the lobus vestibulolateralis was constant. Hypertrophy of the valvula and eminentiae granulares is observed and is due to the migration of cells from the granular layer of the corpus cerebelli whose volume slightly decreases. Perhaps the lobus vestibulolateralis also contributes to the increased volume of eminentiae granulares. Our findings suggest that the cerebellum continues to develop during the passage from the trophic to the reproductive stage of the eel. The appearance of new afferents from the lateral line which becomes more visible in the silver eel probably completes cerebellar ontogeny.
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  • 298
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    Journal of Morphology 191 (1987), S. 107-107 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Type of Medium: Electronic Resource
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  • 299
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    Journal of Morphology 191 (1987), S. 131-144 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Xenopus laevis froglet forelimbs normally respond to amputational injury by forming a heteromorphic cartilaginous rod-shaped outgrowth. However, partial denervation of a forelimb by ablation of the N. radialis or the N. ulnaris, followed in 2 days by amputation through the mid radius-ulna, results in a size deficiency of the regenerative outgrowth 14 and 21 days postamputation. The decreasing quantity of forelimb innervation, as a result of partial denervation by 55 or 45%, apparently has a graded effect on the cell population and on the extent of cartilage development in the outgrowth. As a consequence of amputational injury, a nerve independent response of the periosteum was also found. This response produced considerable thickening in the periosteum and was due to cell proliferation in both the control and denervated cases.
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  • 300
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    Journal of Morphology 191 (1987), S. 193-204 
    ISSN: 0362-2525
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The nerve pathways in the praesoma are described for a member of the class Eoacanthocephala for the first time. Eleven nerves, five paired and one single, are traced from the cerebral ganglion to their associations with the musculature of the body wall, neck sense organs, and the musculature of the proboscis wall and the invertor muscles of the proboscis. The structure and location of the stutzzelle and series of nerve endings in the hypodermis of the body wall and at the apex of the proboscis are described.
    Additional Material: 18 Ill.
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