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  • 1985-1989  (11)
  • 1970-1974  (3)
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  • 1
    ISSN: 1432-0800
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
    Notes: Summary Endosulfan residues declined rapidly — within three to five days — in the water of THIODAN treated test rice fields near Pandaan (East Java). Terminal residues in the water amounted to 0.0005–0.0008 ppm. These residues were due to the constant large scale application in this area. It was noted, that fish are able to tolerate short time exposure of endosulfan concentrations 4 times the LC100. In the mud of submerged as well as dried rice fields, only very low residues (1.9 ppm maximum) were found. The increasing sulfate equivalent in the total residue points to decomposition of the chemical. The biocoenosis, which was impaired at the beginning of the test, reappeared after completion of the test.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1420-9071
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Zusammenfassung Der Effekt von Clomifenhydrogencitrat und von Cyclofenil auf den LH-Gehalt der Hypophyse und den LH-RF-Gehalt des Hypothalamus wurde an kastrierten, weiblichen Ratten untersucht, die mit Östradiol und Progesteron blockiert worden waren. Während die Injektion von Cyclofenil im Dosisbereich von 100 bis 600 μg/Tier zu einem Abfall von sowohl LH als auch LH-RF führte, konnte bei Verabreichung von Clomifen nur bei der Gabe von 25 μg/Tier eine signifikante Herabsetzung von LH und LH-RF beobachtet werden.
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 2818-2833 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Three-dimensional potential energy and electric dipole moment functions for the electronic ground state of H2O+ have been calculated from highly correlated multiconfiguration reference configuration interaction (MRCI) electronic wave functions. The analytic representations of these functions have been used in vibrational and perturbational calculations of the rovibrational absorption spectrum of H2O+. The quartic force fields in normal coordinates have been employed in the evaluation of the equilibrium spectroscopic constants in H2O+, D2O+, and HDO+ by perturbation theory. The equilibrium structure, vibrational band origins, centrifugal distortion constants and rotational energy levels agree very well with the available experimental data. Absolute vibrational band intensities have been calculated from the dipole moment functions and are compared with theoretical integrated band intensities. The radiative lifetimes of excited vibrational states exhibit mode specific variations. The rotationally resolved room temperature absorption spectra have been evaluated ab initio for the pure rotational and the ν2, 2ν2, ν1, ν3, and 3ν2 transitions. The rovibrational electric dipole transition matrix elements and absolute line intensities are given for the most intense transitions. These data take full account of anharmonicity effects and vibration–rotation coupling.
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  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 2641-2651 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The three dimensional near equilibrium potential energy and dipole moment surfaces of the electronic ground state of HCS− have been calculated from correlated MCSCF-CI electronic wave functions. These data have been used in perturbation and variational calculations of the bound and electron detachment anharmonic vibration–rotation levels. The electron affinity EA0 is calculated to be 0.41 eV and the equilibrium geometry to be RCH=1.111 A(ring), RCS=1.687 A(ring), α=106°. The fundamental vibrational band origins and integrated absorption band intensities are predicted to be 2648 cm−1/1318 cm−2 atm−1 (CH stretch), 1140 cm−1/145 cm−2 atm−1 (bend), and 911 cm−1/50 cm−2 atm−1 (CS stretch) in HCS−. The components of the dipole moment functions are given analytically. The dipole moment in the vibrational ground state of HCS− has been calculated to be 2.122 D. Radiative transition probabilities among low lying vibrational levels have also been evaluated. It is found that the radiative lifetimes vary in a mode-specific way. The theoretical photoelectron spectrum of HCS− and DCS− is reported.
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  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2847-2853 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This note reports ab initio potential curves of A 1Πu and X 1Σ+g states of C2, and the A–X radiative lifetimes. The calculations are based upon configuration interaction wave functions formed from single and double electron excitations from state-averaged MC-SCF reference functions expanded in a Gaussian basis. The lifetimes for (J′=1,v′) A 1Πu are calculated to be about 25% longer than those found in previous ab initio works, but about 25% shorter than the most recent LIF measurements of Bauer, Becker, Bielefeld, and Meuser. Also reported are the quadrupole moments of the A 1Πu and X 1Σ+g states as a function of internuclear distance and the quadrupole lifetimes of several (v′=0,J′) levels in the X state.
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  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 7232-7240 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper reports ab initio Born–Oppenheimer calculations on the X 1Σ state of HCl and on the 1 2Σ, 2 2Σ, and 2Π states of HCl− for internuclear distances at which these states are electronically bound. The calculations employed square-integrable configuration interaction wave functions which included all single and double replacements from multiconfiguration reference functions. The MC-SCF reference configurations and the Gaussian atomic basis encompass the dominant effects which govern the electronic states studied. In the process of these calculations, we have calculated the static polarizability of Cl− and reproduced the known polarizabilities of H, Cl, and H−. The calculations on the X 1Σ state of HCl yield a De within 0.10 eV of the measured value, and ωe within 3 cm−1 of the measured value. For the molecular ion, we find the potential of the 1 2Σ state of HCl− to be attractive and to undergo substantial charge transfer, and the potentials of the 2Π and 2 2Σ states to be repulsive even at large internuclear separations.
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  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3788-3797 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A quantum mechanical study of vibrational relaxation in the collision of N2 with 3He and 4He is reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with an extended basis set. Cross sections for v=1 → 0 vibrational relaxation have been calculated on this surface by using the centrifugal sudden approximation (CSA). The calculated vibrational relaxation rate coefficients show a very encouraging agreement with those measured in laser fluorescence experiments for the temperature range 82–291 K. Over this temperature range the rate coefficients increase by a factor close to 100. The CSA computations are also used to test the accuracy of the vibrational close coupling, rotational infinite order sudden, and the breathing sphere approximations.
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  • 8
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The near-equilibrium potential energy surface of H2Br+ was calculated by SCEP-CEPA using a basis set of 82 contracted GTOs. The equilibrium geometry is predicted to be re=1.441 A(ring) and αe=92.1°. Vibrational frequencies were calculated variationally and the fundamentals of H279Br+ (in cm−1) are ν1=2403, ν2=1073, and ν3=2398. An unusual isotopic effect, due to vibrational anharmonicity, is discussed. The calculated proton affinity of HBr of 587 kJ mol−1 is in excellent agreement with experimental values.
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  • 9
    ISSN: 1432-0800
    Source: Springer Online Journal Archives 1860-2000
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Medicine
    Notes: Summary In the so-called BIMAS PROJECT area of East Java investigations concerning Thiodan residues were made in the waters of the main waterway Brantas. The samples were taken from the water system towards the end of the main campaign of treatment with the insecticide Thiodan. Rivers, canals, fish ponds in the coastal area and sea water were analysed. It was found that on the average a low Thiodan content resulting from quick degradation of Thiodan existed in the flowing water system. In the fish ponds filled with water from the canal system, the residue values were almost below the detection limit (0.00003 ppm). The water of the Madura Sea contained insignificant residues in the top layer of fresh water near the river deltas. The sea water was free from Thiodan.
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  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 711-721 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used ab initio methods to characterize the Ne–HF van der Waals complex. The interaction energy was determined using size consistent, correlated CEPA wave functions expanded in a Gaussian basis chosen to represent both intraatomic effects and the low order multipole moments and polarizabilities of Ne and HF. The calculated well depths are −65 cm−1 for linear Ne–HF and −39 cm−1 for linear Ne–FH, with an intervening saddle point at −27 cm−1. The induction contribution to the energy is significantly greater for Ne–HF than for Ne–FH, but dispersion remains the dominant attraction over the region of interest. Converged variational and close-coupling calculations using the ab initio potential surface reveal three bound levels of the Ne–HF stretch mode, and several metastable levels correlating asymptotically with rotationally excited HF( j=1). Though nearly degenerate, the lifetimes of the two metastable Π (body frame Λ=±1) bending levels differ markedly because of different rotational coupling strengths to the Σ (body frame Λ=0) bending state, which undergoes rapid rotational predissociation. From the calculated line positions, widths, and intensities we have synthesized far infrared and infrared spectra of Ne–HF and Ne–DF.
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