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GYÖRGY TARCZAY ATTILA G. CSÁSZÁR WIM KLOPPER HARRY M. QUINEY 《Molecular physics》2013,111(21):1769-1794
Relativistic energy corrections which arise from the use of the Dirac-Coulomb Hamiltonian, and the Gaunt and Breit interaction operators, plus Lamb-shift effects have been determined for the global minima of the ground electronic states of C2H6, NH3, H2O, [H,C,N], HNCO, HCOOH, SiC2, SiH? 3, and H2S, and for barrier characteristics for these molecular systems (inversion barrier of NH3 and SiH? 3, barrier to linearity of H2O, H2S, and HNCO, rotational barrier of C2H6, difference between conformations of HCOOH (Z/E) and SiC2 (linear/T-shaped), and isomerization barrier of HCN/HNC). The relativistic calculations performed at the Hartree-Fock and the highly correlated CCSD(T) levels employed a wide variety of basis sets. Comparison of the perturbational and the four-component fully variational results indicate that the Coulomb-Pauli Hamiltonian and the lowest order Hamiltonian of direct perturbation theory (DPT(2)) are highly successful for treating the relativistic energy effects in light molecular systems both at a single point on the potential energy hypersurface and along the surface. Electron correlation contributions to the relativistic corrections are relatively small for the systems studied, and are comparable with the 2-electron Darwin correction. Corrections beyond the Dirac-Coulomb treatment are usually rather small, but may become important for high accuracy ab initio calculations. 相似文献
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Mishra A. Jahan CS A. Kesarwani S. Raval H. Kumar S. Meena J. 《The European Physical Journal A - Hadrons and Nuclei》2019,55(6):1-8
The European Physical Journal A - In this paper, we investigated the spectroscopy of heavy tetraquarks through a relativistic diquark-antidiquark model. To this aim, the two-bosonic Klein-Gordon... 相似文献
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We present evidence for a nonsingular origin of the Universe with intial conditions determined by quantum physics and relativistic
gravity. In particular, we establish that the present temperature of the microwave background and the present density of the
Universe agree well with our predictions from these intial conditions, after evolution to the present age using the Einstein-Friedmann
equation. Remarkably, the quantum origin for the Universe naturally allows its evolution at exactly the critical density.
We also discuss the consequences of these results to some fundamental aspects of quantum physics in the early Universe. 相似文献
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Willard M Freeman Melinda E Lull Kruti M Patel Robert M Brucklacher Drake Morgan David CS Roberts Kent E Vrana 《BMC neuroscience》2010,11(1):29
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Many studies of cocaine-responsive gene expression have focused on changes occurring during cocaine exposure, but few studies have examined the persistence of these changes with cocaine abstinence. Persistent changes in gene expression, as well as alterations induced during abstinence may underlie long-lasting drug craving and relapse liability. 相似文献29.
W. Meisel CS. Vértes M. Lakatos-Varsányi 《Journal of Radioanalytical and Nuclear Chemistry》1995,190(2):289-298
Integral electron Mössbauer spectroscopy (ICEMS) and additionally some electrochemical methods were used to characterize the passivation process of iron (low carbon steel) in sulfate, sulfate+sulfite (a possible model solution of acid rain) solutions and in phospate buffer. The phase compositions and thicknesses of the passive layers formed due to the electrochemical polarizations were analyzed in dependence on the duration of the anodic passivations and on the pH of the used electrolytes. The passive layer, as determined from the Mössbauer spectra, consists mainly of -FeOOH, however in sulfite containing sulfate aqueous solution at pH 3.5 Fe3C and despite ex-situ circumstances FeSO4·H2O was detected after the shortest polarization time. The film thickness, which was found to grow nearly linearly with polarization time in pure sulfate solution and in phospate buffer, reached a maximum of 60–160 nm (depending on pH) in sulfate+sulfite solution after a passivation time of about 4 hours. It has been proved, that HSO3
–-ion, which is contained by acid rain, initiate pit formation under acid conditions and so enforces the corrosion of iron. The experimental results furthermore suggest, that not the whole oxidic layer is responsible for the passivity but only a very thin intermediate layer formed between an inner oxide layer of a cubic structure and the rhombic oxide (-FeOOH) cover. 相似文献
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