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  • 1
    Electronic Resource
    Electronic Resource
    Calculation of nuclear spin–spin couplings. VIII. Vicinal proton–proton coupling constants in ethane (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 6597-6600 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio self-consistent-field (SCF) and electron correlation calculations have been carried out for the dihedral angle dependence of the vicinal proton–proton coupling constants, 3JHH, in ethane molecule. The four contributions to 3JHH, (JFC, JSD, JOP, and JOD) have been computed with the three different basis sets, [5s2p1d/2s1p], [5s3p1d/3s1p], and [7s4p2d/5s2p]. The Fermi contact (FC) contribution was largest and the spin–dipole (SD) contribution was smallest. The FC and orbital paramagnetic (OP) contributions showed large basis set dependence, but the SD and orbital diamagnetic (OD) contributions presented little basis set dependence. The calculated total SCF contribution to 3JHH was higher than the experimental coupling. Using the Møller–Plesset perturbation theory we have introduced electron correlation effects on the FC and OP terms. The correlation effects on the OP term was shown to be negligible. The second-order correlation in the FC term was very large and amounted to half of its SCF value in magnitude with opposite sign. However, the third-order correlation in the FC contribution was small. Unfortunately, the calculated 3JHH value including correlation corrections through third order was too small compared to the experimental one. The poor agreement between calculation and experiment is claimed to be due to higher than third-order correlations in the FC term. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470388
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  • 2
    Electronic Resource
    Electronic Resource
    Triplet exciton formation due to interaction between singlet excitons in polydiacetylene (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 7404-7416 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The time-resolved spectroscopy in polydiacetylene single crystals (PDA-MADF {poly-1-[3-(methylamino)phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]-1, 3-butadiyne}) on femtosecond and picosecond time scales was performed. The time dependence of the photoinduced reflectance change in PDA-MADF exhibits three components with lifetimes ∼200 fs, 1–2 ps, and (very-much-greater-than)200 ps. These components are assigned to the free 1Bu excitons, self-trapped excitons, and triplet excitons. From the excitation intensity dependence of the reflectance change, a significant role of bimolecular interactions between singlet excitons for the formation of triplet excitons is clarified. A model of the mechanism of triplet exciton formation after the creation of singlet excitons is proposed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465721
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum: Calculation of nuclear magnetic shieldings. VIII. Gauge invariant many-body perturbation method [J. Chem. Phys. 96, 2039 (1992)] (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 5999-5999 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465115
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  • 4
    Electronic Resource
    Electronic Resource
    Calculation of nuclear spin–spin couplings. VII. Electron correlation effects on the five coupling mechanisms (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2299-2304 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electron correlation effects on the five mechanisms in the indirect nuclear spin–spin coupling tensors are computed for H 19F, H2 17O,14NH3,13CH4, H 35Cl, 33SH2, 31PH3, and 29SiH4. The five coupling mechanisms consist of Fermi-contact (FC), spin-dipole (SD), Fermi-contact and spin-dipole cross term (FC/SD), orbital paramagnetic (OP), and orbital diamagnetic (OD) terms. Electron correlation contributions through the second order are calculated by the finite-field many-body perturbation theory (FF-MBPT). The results show an extremely large contribution of the (FC/SD) cross term to the anisotropic part of the couplings. The FC contribution is dominant in the isotropic part, but the OP term is considerable in HF, HCl, and H2O. Electron correlation effects are large in the FC contribution. They are small, but not negligible, in the other terms except in the OD term.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463121
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  • 5
    Electronic Resource
    Electronic Resource
    Calculation of the nuclear spin–spin coupling constants. VI. Many-body perturbation theoretic calculation of electron correlation effect (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 533-536 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Fermi-contact contributions to the nuclear spin–spin coupling constants are computed for four first-row hydrides, i.e., HF, H2O, NH3, and CH4 using the finite perturbation many-body perturbation theory (FP-MBPT) through the second order in the electron correlation correction. The calculated values of JXH (X=O,N,C) yield reasonable results, but the calculation for JFH and the geminal JHH (in H2O, NH3, and CH4) presents too large values.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460371
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  • 6
    Electronic Resource
    Electronic Resource
    Visible and uv spectra of a polydiacetylene with a side group conjugated to the main chain (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5510-5517 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The polarized reflection spectra of single crystals of PDA-CPDO [poly-1-(N-carbazolyl)penta-1, 3-diyn-5-ol], which are π conjugated between the side groups and the main chain, have been measured in the photon energy region from 1.38 to 32 eV for the first time with a polarized synchrotron radiation source. Absorption spectra have been calculated using the Kramers–Kronig relation. Transitions in the visible absorption spectrum, which have been previously attributed to an interband transition in a similar polydiacetylene, have been found to be highly dichroic with respect to the direction along the polymer backbone. The absorption spectrum in this region reveals two broad (ΔE(approximately-greater-than)0.4 eV) peaks at 1.9 and 2.7 eV with an almost equal absorption coefficient of 7.5×104 cm−1. The spectral features in the range from 3 to 8 eV result from electronic transitions of the carbazolyl side groups. A single broad (ΔE∼10 eV) absorption band observed at 18 eV is due to either transitions of σ electrons to higher σ* or π* states of the carbazolyl group, or to ionization processes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459620
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  • 7
    Electronic Resource
    Electronic Resource
    Calculation of nuclear magnetic shieldings. VIII. Gauge invariant many-body perturbation method (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 2039-2043 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The calculation of nuclear magnetic shieldings σ was performed for four first-row hydrides, i.e., HF, H2O, NH3, and CH4 using the finite-field many-body perturbation theory through second order in the electron correlation correction with London's gauge invariant atomic orbitals. The calculated isotropic shieldings σ¯ for the heavy atoms were larger than the experimental values. The rotational and vibrational correction for the σ¯ of the F atom in HF at 300 K was estimated to be −4.0 ppm.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462107
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  • 8
    Electronic Resource
    Electronic Resource
    Recording experiments in magneto-optical disks using ultrathin Co/Pt and Co/Pd media (1990)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 56 (1990), S. 1069-1071 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Magneto-optical media using ultrathin Co/Pt and Co/Pd films were prepared on 2P (photopolymer) glass substrates with a double-layer disk structure. Thermomagnetic writing was successfully made in the magneto-optical disks by the relatively low laser power above 3 mW. The values of the C/N ratio were 50 dB for the Co/Pt disk and 45 dB for the Co/Pd disk at a bit length of 5 μm. Clear and regular bit domains were observed even in the shorter recorded bit length.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.102568
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  • 9
    Electronic Resource
    Electronic Resource
    Large near-resonance third-order nonlinearity in an azobenzene-functionalized polymer film (1998)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 72 (1998), S. 1021-1023 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The third-order nonlinear optical response of a thin film containing the azobenzene dye Disperse Red 1 was studied using the z-scan technique with tunable picosecond pulses. A nonlinear refractive index of −5.0 cm2/GW, corresponding to a Re χ(3)=−3.0×10−15 m2/V2 (2.1×10−7 esu), has been measured at 570 nm. The observed nonlinearity is attributed to the change in refractive index induced by the trans-cis transition in the dye molecule. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.120977
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  • 10
    Electronic Resource
    Electronic Resource
    Reversible control of the nonlinear optical activity of one-dimensional metal complexes (1994)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 65 (1994), S. 1343-1345 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Reversible controllability of the third-order nonlinear optical activity has been demonstrated on a one-dimensional metal complex. Iodine penetration to a film sample causes disappearance of the d-p transition absorption band of the metal complex and remarkable decline of two-odd orders in the third-order nonlinear susceptibility. The deactivated optical nonlinearity was completely restored by removing iodine from the film with heating. The observed alterations in optical nonlinearities are mainly caused by the fluctuation of metal-metal interaction in the linear metal chain.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.112046
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