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The standard enthalpy of formation, δfHo, of2 II CH has been determined at converged levels of ab initio electronic structure theory, including high order coupled cluster and full configuration interaction benchmarks. The atomic Gaussian basis sets employed include the (aug)-cc-p(C)VXZ family with X = 3, 4, 5 and 6. Extrapolations to the complete one-particle basis set and the full configuration interaction limits, where appropriate, have been performed to reduce remaining computational errors. Additional improvements in the enthalpy of formation of 2II CH were achieved by appending the valence-only treatment with core-valence correlation, relativistic effects including spin-orbit correlation, and the diagonal Born-Oppenheimer correction. The recommended values for δfHo 0 and δAf H o 298 of 2II CH are 592.48+0.47 ?0.56 kJ mol?1 and 595.93 +0.47 ?0.56 kJ mol?1, respectively. 相似文献
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Žídek K Zheng K Ponseca CS Messing ME Wallenberg LR Chábera P Abdellah M Sundström V Pullerits T 《Journal of the American Chemical Society》2012,134(29):12110-12117
Photoinduced electron injection dynamics from CdSe quantum dots to ZnO nanowires is studied by transient absorption and time-resolved terahertz spectroscopy measurements. Ultrafast electron transfer from the CdSe quantum dots to ZnO is proven to be efficient already on a picoseconds time scale (τ = 3-12 ps). The measured kinetics was found to have a two-component character, whose origin is discussed in detail. The obtained results suggest that electrons are injected into ZnO via an intermediate charge transfer state. 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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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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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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