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The Feynman path integral Monte Carlo approach has been coupled to the gauge including atomic orbital formalism in order to analyse the absolute magnetic shieldings of the benzene nuclei under the conditions of thermal equilibrium. The Hamiltonian employed in the derivation of ensemble averaged NMR quantities is of the Hartree-Fock type. The basis set used is of 6–31G quality. The spatial delocalization of the atoms leads to a deshielding of both types of benzene nuclei relative to the shieldings experienced at the minimum of the potential energy surface. This deshielding has to be traced back to bond length elongations in thermal equilibrium. The influence of the nuclear fluctuations on the NMR parameters of benzene is quantum driven up to temperatures of 400 K; classical fluctuations are of minor importance in this low-temperature window. 相似文献
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Knobbe N Vogl J Pritzkow W Panne U Fry H Lochotzke HM Preiss-Weigert A 《Analytical and bioanalytical chemistry》2006,386(1):104-108
The stable carbon and nitrogen isotopic composition of urine and milk samples from cattle under different feeding regimes
were analysed over a period of six months. The isotope ratios were measured with isotope ratio mass spectrometry (IRMS). The
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13C values of milk and urine were dependent on different feeding regimes based on C3 or C4 plants. The δ
13C values are more negative under grass feeding than under maize feeding. The δ
13C values of milk are more negative compared to urine and independent of the feeding regime. Under grass feeding the analysed
milk and urine samples are enriched in 13C relative to the feed, whereas under maize feeding the 13C/12C ratio of urine is in the same range and milk is depleted in 13C relative to the diet. The difference between the 15N/14N ratios for the two feeding regimes is less pronounced than the 13C/12C ratios. The δ
15N values in urine require more time to reach the new equilibrium, whereas the milk samples show no significant differences
between the two feeding regimes. 相似文献
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