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1.
Giang Truong Nguyen Prof. Dr. Liviu Ungur 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(30):e202200227
Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs. 相似文献
2.
Bao Nguyen Xuan Duy Khanh Phan Quoc Tung Nguyen Minh 《Set-Valued and Variational Analysis》2022,30(2):465-486
Set-Valued and Variational Analysis - We aim to establish Karush-Kuhn-Tucker multiplier rules involving higher-order complementarity slackness under Hölder metric subregularity. These rules... 相似文献
3.
For vector quasivariational inequalities involving multifunctions in topological vector spaces, an existence result is obtained without a monotonicity assumption and with a convergence assumption weaker than semicontinuity. A new type of quasivariational inequality is proposed. Applications to quasicomplementarity problems and traffic network equilibria are considered. In particular, definitions of weak and strong Wardrop equilibria are introduced for the case of multivalued cost functions. 相似文献
4.
Applying tight-binding approximation and spin pairing of like charge carriers in a pair of excitons created in a lattice, the possibility of forming a bound exciton-exciton state is studied. It is found that, provided there exists strong exciton-lattice interaction, such a bound state may be formed and its energy may lie within the valence band deforming the material into a crystalline solid with no energy gap. Lowering of the energy is calculated in naphthalene and anthracene crystals where some experimental results are known. The excess energy released after the formation of such bound state can be adequate, depending on the material, to desorb neutral atoms or eject of electrons from surfaces. 相似文献
5.
P. Q. Khanh 《Journal of Optimization Theory and Applications》1995,87(2):359-378
We prove the Kuhn-Tucker sufficient optimality condition, the Wolfe duality, and a modified Mond-Weir duality for vector optimization problems involving various types of invex-convexlike functions. The class of such functins contains many known generalized convex functions. As applications, we demonstrate that, under invex-convexlikeness assumptions, the Pontryagin maximum principle is a sufficient optimality condition for cooperative differential games. The Wolfe duality is established for these games.The author is indebted to the referees and Professor W. Stadler for valuable remarks and comments, which have been used to revise considerably the paper. 相似文献
6.
Khanh Le Chau Pham Duc Chinh 《Zeitschrift für Angewandte Mathematik und Physik (ZAMP)》1991,42(4):614-622
In this paper inequalities for the effective conductivity of isotropic composite materials are derived. These inequalities depend on several coefficients characterizing the microstructure of composites. The obtained coefficients can be exactly calculated for models of a two-component aggregate of multisized, coated ellipsoidal inclusions, packed to fill all space. As a result, new bounds for effective conductivity, considerably narrower than those of Hashin-Shtrikman, are established for such models of composite materials. 相似文献
7.
Invex-convexlike functions and duality 总被引:4,自引:0,他引:4
P. Q. Khanh 《Journal of Optimization Theory and Applications》1995,87(1):141-165
We define a class of invex-convexlike functions, which contains all convex, pseudoconvex, invex, and convexlike functions, and prove that the Kuhn-Tucker sufficient optimality condition and the Wolfe duality hold for problems involving such functions. Applications in control theory are given.The author is grateful to Professor W. Stadler and the referees for many valuable remarks and suggestions, which have enabled him to improve considerably the paper. 相似文献
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Kinetics of the hydrogen abstraction reaction (*)CH(3) + CH(4) --> CH(4) + (*)CH(3) is studied by a direct dynamics method. Thermal rate constants in the temperature range of 300-2500 K are evaluated by the canonical variational transition state theory (CVT) incorporating corrections from tunneling using the multidimensional semiclassical small-curvature tunneling (SCT) method and from the hindered rotations. These results are used in conjunction with the Reaction Class Transition State Theory/Linear Energy Relationship (RC-TST/LER) to predict thermal rate constants of any reaction in the hydrogen abstraction class of (*)CH(3) + alkanes. Our analyses indicate that less than 40% systematic errors on the average exist in the predicted rate constants using the RC-TST/LER method while comparing to explicit rate calculations the differences are less than 100% or a factor of 2 on the average. 相似文献