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Using the Lamb-dip technique, the hyperfine structure in the rotational spectra of H233S and 33SO2 has been resolved and the corresponding parameters—that is, the sulfur quadrupole-coupling and spin–rotation tensors—were determined. The experimental parameters are in good agreement with results from high-level coupled-cluster calculations, provided that up to quadruple excitations are considered in the cluster operator, sufficiently large basis sets are used, and vibrational corrections are accounted for. The 33S spin-rotation tensor for H2S has been used to establish a new sulfur nuclear magnetic shielding scale, combining the paramagnetic part of the shielding as obtained from the spin–rotation tensor with a calculated value for the diamagnetic part as well as computed vibrational and temperature corrections. The value of 716(5) ppm obtained in this way for the sulfur shielding of H2S is in good agreement with results from high-accuracy quantum-chemical calculations but leads to a shielding scale that is about 28 ppm lower than the one suggested previously in the literature, based on the 33S spin-rotation constant of OCS.
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Communication: Non-monotonic supersaturation dependence of the nucleus size of crystals with anisotropically interacting molecules
Bingham, R. J.
/ Rizzi, L. G.
/ Cabriolu, R.
/ Auer, S.et al.
| 2013
Propensity approach to nonequilibrium thermodynamics of a chemical reaction network: Controlling single E-coli -galactosidase enzyme catalysis through the elementary reaction steps
Higher-order electric multipole contributions to retarded non-additive three-body dispersion interaction energies between atoms: Equilateral triangle and collinear configurations
Multiple time step molecular dynamics in the optimized isokinetic ensemble steered with the molecular theory of solvation: Accelerating with advanced extrapolation of effective solvation forces
Fourier-transform spectroscopy of (4)1+ → A 1+ - b 3, A 1+ - b 3 → X1+, and (1)31→b30± transitions in KCs and deperturbation treatment of A 1+ and b 3 states
A revisitation of the Fo¨rster energy transfer near a metallic spherical nanoparticle: (1) Efficiency enhancement or reduction? (2) The control of the Fo¨rster radius of the unbounded medium. (3) The impact of the local density of states
Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes
Maranzana, Andrea
/ Giordana, Anna
/ Indarto, Antonius
/ Tonachini, Glauco
/ Barone, Vincenzo
/ Causà, Mauro
/ Pavone, Micheleet al.
| 2013
ESR lineshape and 1H spin-lattice relaxation dispersion in propylene glycol solutions of nitroxide radicals – Joint analysis
Kruk, D.
/ Hoffmann, S. K.
/ Goslar, J.
/ Lijewski, S.
/ Kubica-Misztal, A.
/ Korpała, A.
/ Oglodek, I.
/ Kowalewski, J.
/ Rössler, E. A.
/ Moscicki, J.et al.
| 2013
Variation and decomposition of the partial molar volume of small gas molecules in different organic solvents derived from molecular dynamics simulations
Klähn, Marco
/ Martin, Alistair
/ Cheong, Daniel W.
/ Garland, Marc V.et al.
| 2013
Erratum: “Thermodynamic properties of supercritical n-m Lennard-Jones fluids and isochoric and isobaric heat capacity maxima and minima” [J. Chem. Phys. 139, 154503 (2013)]
Erratum: “Asymptotic expansion of two-electron integrals and its application to Coulomb and exchange lattice sums in metallic, semimetallic, and nonmetallic crystals” [J. Chem. Phys. 139, 184107 (2013)]
Fourier-transform spectroscopy of (4)1Σ+ → A 1Σ+ − b 3Π, A 1Σ+ − b 3Π → X1Σ+, and $(1)^3\Delta _1\rightarrow b{\,}^3\Pi _{0^\pm }$ transitions in KCs and deperturbation treatment of A 1Σ+ and b 3Π states
Kruzins, A.
/ Klincare, I.
/ Nikolayeva, O.
/ Tamanis, M.
/ Ferber, R.
/ Pazyuk, E. A.
/ Stolyarov, A. V.et al.
| 2013
A revisitation of the Förster energy transfer near a metallic spherical nanoparticle: (1) Efficiency enhancement or reduction? (2) The control of the Förster radius of the unbounded medium. (3) The impact of the local density of states
Gonzaga-Galeana, J. Alejandro
/ Zurita-Sánchez, Jorge R.et al.
| 2013
Propensity approach to nonequilibrium thermodynamics of a chemical reaction network: Controlling single E-coli β-galactosidase enzyme catalysis through the elementary reaction stepsa)
Zu diesem lizenzpflichtigen Artikel gibt es eine Open Access Version, die kostenlos und ohne Lizenzbeschränkung gelesen werden kann. Die Open Access Version kann inhaltlich von der lizenzpflichtigen Version abweichen.