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  • 1
    Electronic Resource
    Electronic Resource
    Vibrational predissociation of the I2(centered ellipsis)Ne2 cluster: A molecular dynamics with quantum transitions study (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 6320-6328 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The MDQT (molecular dynamics with quantum transitions) method of Tully is applied to the vibrational predissociation of a Van der Waals cluster containing a diatomic molecule and two rare gas atoms, I2(centered ellipsis)Ne2. The vibrational degree of freedom of the diatomic is treated quantum mechanically using DVR (discrete variable representation) while all the other degrees of freedom are treated classically. The results are in very good agreement with the experimentally measured lifetimes and product state distributions. In particular, the final vibrational state distribution of I2, which could not be satisfactorily reproduced in quasiclassical studies, is well described. Based on these results a different kinetic scheme for interpreting the vibrational predissociation in this system is proposed. In addition, this work shows that the method is very promising for the study of clusters containing more rare gas atoms. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477274
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  • 2
    Electronic Resource
    Electronic Resource
    Rovibrational energy levels and expectation values for perturbed Kratzer oscillators (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 3939-3944 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A perturbative treatment for perturbed Kratzer potentials is carried out. Recursion expressions for the energy and expectation values of powers of the internuclear separation are derived by using conmutation relations. An application to the Simons, Parr, and Finlan potential is made. Numerical results are compared with those derived by direct numerical integration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450915
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  • 3
    Electronic Resource
    Electronic Resource
    About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 5077-5080 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A procedure to estimate the basis set superposition error is proposed avoiding the overestimation of the counterpoise correction in the van der Waals interactions. Numerical calculations were carried out in the Ne ⋅⋅⋅ Ne complex at the SCF level.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450658
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  • 4
    Electronic Resource
    Electronic Resource
    Rotational–vibrational matrix elements for Kratzer oscillators (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5536-5540 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Several recursion relations connecting Kratzer oscillator matrix elements of different operators are derived using the hypervirial theorem. These relations can be easily used to calculate such matrix elements, either numerically or by developing analytical expressions. In particular, analytical expressions for the matrix elements of the xα and xαd/dx operators, where x is an internuclear separation coordinate, are obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456406
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  • 5
    Electronic Resource
    Electronic Resource
    The effects of a temperature rise on oxygen consumption and energy budget in gilthead sea bream (1997)
    Springer
    Aquaculture international 5 (1997), S. 415-426 
    Details
    ISSN: 1573-143X
    Keywords: Metabolic rate ; Sea bream (Sparus auratus) ; Specific dynamic action ; Temperature acclimation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Agriculture, Forestry, Horticulture, Fishery, Domestic Science, Nutrition
    Notes: Abstract The rates of daily average, minimum and maximum oxygen consumption, specific dynamic action (SDA), ingestion and digestibility in gilthead sea bream, Sparus auratus L., were measured before, during and after a gradual rise of water temperature from 20 to 28 °C at a rate of 1 °C day-1. The relationship between energy gain and the metabolic costs has also been investigated. Oxygen consumption of juvenile sea bream had a clear daily rhythmicity, with low levels during darkness and higher levels during the light period. Both light and feeding processes raised the metabolism of sea bream, but fish fasted for 2 days also showed an increase in oxygen consumption during the light period. Acclimation to 28 °C was complete for the minimum oxygen consumption rate in 12 days, but daily average and maximum oxygen consumption rates on the 19th day after the change were still 33% higher than at 20 °C mainly due to increased SDA. The digestibility of food components did not change significantly throughout the experiment. These relationships are discussed with respect to the potential for growth when fish are reared at 28 °C, although the energy costs are high.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1018332727888
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  • 6
    Electronic Resource
    Electronic Resource
    Plasma glucose kinetics and tissue uptake in brown trout in vivo: effect of an intravascular glucose load (1996)
    Springer
    Journal of comparative physiology 165 (1996), S. 534-541 
    Details
    ISSN: 1432-136X
    Keywords: Fasting ; Deoxyglucose ; Tissue uptake ; Muscle ; Trout, Salmo trutta
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The object of the present study was to elucidate whether a glucose load modifies glucose uptake by tissues in brown trout in vivo. By the use of 2-[1,2-3H]-deoxyglucose, plasma glucose disappearance rate and tissue glucose uptake were measured after an intraaortic glucose load of 500 mg·kg-1 (glucose load group) and under normoglycemic conditions (control). We also attempted to determine whether fasting modifies the glucose load disposal (fasted glucose load group). The procedure used to calculate 2-deoxyglucose uptake by tissues was evaluated, and the levels of 2-deoxyglucose uptake were compared with those of 2-deoxyglucose phosphorylation. Uptake and phosphorylation rates were similar in all tissues, except in brain and heart. In all the groups glucose uptake rates were highest in spleen, kidney, brain and gills, and lowest in red muscle, heart and white muscle. However, white muscle was the main site of glucose uptake on a whole tissue basis. The glucose load led to strong, long-lasting hyperglycemia, in spite of the increases observed in plasma insulin levels and in glucose uptake rate by the whole body (control: 4.9 μmol·min-1·kg-1; glucose load group: 6.5 μmol·min-1·kg-1). This higher rate was due to the higher glucose uptake only in white and red muscles (four- and threefold, respectively). Fasting halved the uptake of glucose by both red and white muscles in the load condition. In consequence the use of exogenous glucose decreased with fasting (fasted glucose load group: 5.1 μmol·min-1·kg-1), causing still longer hyperglycemia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00387514
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  • 7
    Electronic Resource
    Electronic Resource
    Hypervirial SCF treatment for vibrational energy levels of triatomic molecules (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 511-516 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The SCF method for the calculation of energy levels of triatomic molecules is applied using the hypervirial perturbative procedure for solving the coupled equations. This treatment allows to obtain in a recursive way the energy corrections and the expectation values required in the SCF treatment, avoiding the explicit calculation of the wave functions. A numerical application is made to the SO2 and O3 molecules, comparing our results with those obtained by other methods.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320411
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  • 8
    Electronic Resource
    Electronic Resource
    Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 49-60 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360107
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  • 9
    Electronic Resource
    Electronic Resource
    Ab initio calculations of intermolecular potentials. The ground state of the Ar—H2 van der Waals molecule (1985)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 6 (1985), S. 39-45 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Hartree-Fock computations of the potential surface of Ar—H2 have been carried out and supplemented with calculations of the dispersion energy, with use of the counterpoise method to remove the basis set superposition error. The collinear and perpendicular bisector geometries are considered. The resulting potentials agree quite well with the actual experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540060107
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