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31.
José Luis Doménech 《Molecular physics》2017,115(13):1465-1466
In a recent article, Y. Liu, X. Cheng, H. Cheng, J. Cheng and X. Song [Mol. Phys., 114:19, 2817–2823] report on the calculation of potential energy curves and the derivation of spectroscopic constants and line intensities for the lowest energy electronic states of HCl+. There are several shortcomings in the article; the most notable being the incorrect ordering of the 2П3/2 and 2П1/2 state energies, erroneous selection rules, which lead to the absence of a Q-branch in their predicted spectra, incorrect Höln–London factors, and a missing appendix. 相似文献
32.
Yury Yu. Rusakov Irina L. Rusakova Leonid B. Krivdin 《Magnetic resonance in chemistry : MRC》2014,52(5):214-221
Four‐component relativistic calculations of 77Se–13C spin–spin coupling constants have been performed in the series of selenium heterocycles and their parent open‐chain selenides. It has been found that relativistic effects play an essential role in the selenium–carbon coupling mechanism and could result in a contribution of as much as 15–25% of the total values of the one‐bond selenium–carbon spin‐spin coupling constants. In the overall contribution of the relativistic effects to the total values of 1J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin‐orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second‐order polarization propagator approach (CC2) with the four‐component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of 1J(Se,C). Solvent effects in the values of 1J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2–78.4) are next to negligible decreasing negative 1J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of 77Se–13C spin‐spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1–0.2‐Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd. 相似文献
33.
Prof. Hisahiro Sasabe Prof. Yuki Kato Dr. Yuichiro Watanabe Tatsuya Ohsawa Dr. Naoya Aizawa Prof. Wataru Fujiwara Dr. Yong-Jin Pu Prof. Hiroshi Katagiri Prof. Junji Kido 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(71):16294-16300
Exploration of pure metal-free organic molecules that exhibit strong room-temperature phosphorescence (RTP) is an emerging research topic. In this regard, unveiling the design principles for an efficient RTP molecule is an essential, but challenging, task. A small molecule is an ideal platform to precisely understand the fundamental role of each functional component because the parent molecule can be easily derivatized. Here, the RTP behaviors of a series of 3-pyridylcarbazole derivatives are presented. Experimental studies in combination with theoretical calculations reveal the crucial role of the n orbital on the central pyridine ring in the dramatic enhancement of the intersystem crossing between the charge-transfer-excited singlet state and the locally excited triplet states. Single-crystal X-ray crystallographic studies apparently indicate that both the pyridine ring and fluorine atom contribute to the enhancement of the RTP because of the restricted motion owing to weak C−H⋅⋅⋅N and H⋅⋅⋅F hydrogen-bonding interactions. The single crystal of the fluorine-substituted derivative shows an ultra-long phosphorescent lifetime (τP) of 1.1 s and a phosphorescence quantum yield (ΦP) of 1.2 %, whereas the bromine-substituted derivative exhibits τP of 0.15 s with a ΦP of 7.9 %. We believe that this work provides a fundamental and universal guideline for the generation of pure organic molecules exhibiting strong RTP. 相似文献
34.
We analytically obtained the Schmidt decomposition of the entangled state between the pseudo spin and the true spin in graphene with Rashba spin–orbit coupling. The entangled state has the standard form of the Bell state, where the SU(2) spin symmetry is broken. These states can be explicitly expressed as the superposition of two nonorthogonal, but mirror symmetrical spin states entangled with the pseudo spin states. Because of the closely locking between the pseudo spin and the true spin, it is found that the orbit curve in the spin-polarization parameter space for the fixed equi-energy contour around Dirac points has the same shape as the -contour. Due to the spin–orbit coupling that cause the topological transition in the local geometry of the dispersion relation, the new equi-energy contours around the new emergent Dirac Points can be obtained by squeezing the one around the original Dirac point. The spin texture in the momentum space around the Dirac points is analyzed under the Rashba spin–orbit interaction and it is found that the orientation of the spin polarization at each crystal momentum is independent of the Rashba coupling strength. 相似文献
35.
In this paper,we design a novel three-order autonomous system.Numerical simulations reveal the complex chaotic behaviors of the system.By applying the undetermined coefficient method,we find a heteroclinic orbit in the system.As a result,the Si’lnikov criterion along with some other given conditions guarantees that the system has both Smale horseshoes and chaos of horseshoe type. 相似文献
36.
37.
We evaluate the spin polarization (Edelstein or inverse spin galvanic effect) and the spin Hall current induced by an applied electric field by including the weak localization corrections for a two-dimensional electron gas. We show that the weak localization effects yield logarithmic corrections to both the spin polarization conductivity relating the spin polarization and the electric field and to the spin Hall angle relating the spin and charge currents. The renormalization of both the spin polarization conductivity and the spin Hall angle combine to produce a zero correction to the total spin Hall conductivity as required by an exact identity. Suggestions for the experimental observation of the effect are given. 相似文献
38.
Combining the dual least action principle with Mountain-pass lemma,we obtain the existence of brake orbits for first-order convex Hamiltonian systems with particular anisotropic growth. 相似文献
39.
Let k be an algebraically closed field and A the polynomial algebra in r variables with coefficients in k. In case the characteristic of k is 2, Carlsson [9] conjectured that for any DG-A-module M of dimension N as a free A-module, if the homology of M is nontrivial and finite dimensional as a k-vector space, then . Here we state a stronger conjecture about varieties of square-zero upper triangular matrices with entries in A. Using stratifications of these varieties via Borel orbits, we show that the stronger conjecture holds when or without any restriction on the characteristic of k. As a consequence, we obtain a new proof for many of the known cases of Carlsson's conjecture and give new results when and . 相似文献
40.
Two types of sensitivities are proposed for statically stable sailcrafts.One type is the sensitivities of solar-radiation-pressure force with respect to position of the center of mass,and the other type is the sensitivities of solar-radiation-pressure force with respect to attitude.The two types of sensitivities represent how the solar-radiationpressure force changes with the position of mass center and the attitude.Sailcrafts with larger sensitivities undergo larger error of the solar-radiation-pressure force,leading to larger orbit error,as demonstrated by simulation.Then as a case study,detailed formulas are derived to calculate the sensitivities for sailcrafts with four triangular sails.According to these formulas,in order to reduce both types of sensitivities,the angle between opposed sails should not be too large,and the center of mass should be as close to the axis of symmetry of the four sails as possible and as far away from the center of pressure of the sailcraft as possible. 相似文献