Ab initio study of the electronic structure and bonding of aluminum nitride

For the diatomic aluminum nitride (AlN), we have constructed potential energy curves for 45 states employing multi-reference variational methods and quantitative basis sets. Thirty-six states are relatively strongly bound, five present local minima, and four are of repulsive nature. Almost all states are of intense multi-reference character rendering their calculation and interpretation quite problematic. Our tentative assignment of the ground state is 3Pi, while a 3Sigma- state is above by less than 1 kcal/mol. Our best estimate for the binding energy of the X3Pi state is D0 = 56.0 +/- 0.5 kcal/mol at re = 1.783 A, in good agreement with the experimental values of D = 66 +/- 9 kcal/mol and re = 1.7864 A. The binding energy of the A3Sigma- state is very similar to the X state because they both correlate to the ground-state atoms, but the bond distance of the former is 0.13 A longer. The first seven states can be tagged as follows: X3Pi, A3Sigma-, a1Sigma+, b1Pi, c1Delta, B3Sigma+, and d1Sigma+, a rather definitive order with the exception of X and A states.     

On set theoretic complete intersections in P k 3

We prove that smooth monomial curves of degree greater than three are not set theoretic complete intersections on a wide class of surfaces, called bihonogeneous surfaces.     

The solution of the linear complementarity problem by the matrix analogue of the accelerated overrelaxation iterative method

The Linear Complementarity Problem (LCP), with an H₊?matrix coefficient, is solved by using the new “(Projected) Matrix Analogue of the AOR (MAAOR)” iterative method; this new method constitutes an extension of the “Generalized AOR (GAOR)” iterative method. In this work two sets of convergence intervals of the parameters involved are determined by the theories of “Perron-Frobenius” and of “Regular Splittings”. It is shown that the intervals in question are better than any similar convergence intervals found so far by similar iterative methods. A deeper analysis reveals that the “best” values of the parameters involved are those of the (projected) scalar Gauss-Seidel iterative method. A theoretical comparison of the “best” (projected) Gauss-Seidel and the “best” modulus-based splitting Gauss-Seidel method is in favor of the former method. A number of numerical examples support most of our theoretical findings.     

On the average volume of sections of convex bodies

The average section functional as(K) of a star body in Rn is the average volume of its central hyperplane sections: \(as\left( k \right) = \int_{{S^{n - 1}}} {\left| {K \cap {\xi ^ \bot }} \right|} d\sigma \left( \xi \right)\). We study the question whether there exists an absolute constantC > 0 such that for every n, for every centered convex body K in R ⁿ and for every 1 ≤ k ≤ n ? 2,

$$as\left( K \right) \leqslant {C^k}{\left| K \right|^{\frac{k}{n}}}\mathop {\max }\limits_{|E \in G{r_{n - k}}} {\kern 1pt} as\left( {K \cap E} \right)$$

. We observe that the case k = 1 is equivalent to the hyperplane conjecture. We show that this inequality holds true in full generality if one replaces C by CL _K orCd_ovr(K, BP _k ⁿ ), where L _K is the isotropic constant of K and dovr(K, BP _k ⁿ ) is the outer volume ratio distance of K to the class BP _k ⁿ of generalized k-intersection bodies. We also compare as(K) to the average of as(K ∩ E) over all k-codimensional sections of K. We examine separately the dependence of the constants on the dimension when K is in some classical position. Moreover, we study the natural lower dimensional analogue of the average section functional.

     

Theoretical investigation of the He-I2(E3Πg) ion-pair state: ab initio intermolecular potential and vibrational levels

We present a theoretical study on the potential energy surface and vibrational bound states of the E electronic excited state of the HeI(2) van der Waals system. The interaction energies are computed using accurate ab initio methods and large basis sets. Relativistic small-core effective core potentials in conjunction with a quintuple-zeta quality basis set are employed for the heavy iodine atoms in multireference configuration interaction calculations for the (3)A' and (3)A" states. For the representation of the potential energy surface we used a general interpolation technique for constructing potential surfaces from ab initio data based on the reproducing kernel Hilbert space method. The surface presents global and local minima for T-shaped configurations with well-depths of 33.2 and 4.6 cm(-1), respectively. Vibrational energies and states are computed through variational quantum mechanical calculations. We found that the binding energy of the HeI(2)(E) T-shaped isomer is 16.85 cm(-1), in excellent agreement with recent experimental measurements. In lieu of more experimental data we also report our predictions on higher vibrational levels and we analyze the influence of the underlying surface on them. This is the first attempt to represent the potential surface of such a highly excited electronic state of a van der Waals complex, and it demonstrates the capability of the ab initio technology to provide accurate results for carrying out reliable studies to model experimental data.     

An ab initio study of the E 3Πg state of the iodine molecule

The E (3)Π(g) state of the iodine molecule is studied by ab initio multireference methods coupled with effective core potentials and large basis sets. Two potential minima are found, a global featuring an ion-pair character, and a local presenting a purely Rydberg nature. Four avoided crossings along the dissociation coordinate attribute an interesting topology to its potential energy curve, and their effect on the vibrational levels of I(2) is discussed.     

Specializations of Multigradings and the Arithmetical Rank of Lattice Ideals

In this article, we study specializations of multigradings and apply them to the problem of the computation of the arithmetical rank of a lattice ideal I _{L 𝒢}  ? K[x ₁,…, x _n ]. The arithmetical rank of I _{L 𝒢} equals the ?-homogeneous arithmetical rank of I _{L 𝒢} , for an appropriate specialization ? of 𝒢. To the lattice ideal I _{L 𝒢} and every specialization ? of 𝒢, we associate a simplicial complex. We prove that combinatorial invariants of the simplicial complex provide lower bounds for the ?-homogeneous arithmetical rank of I _{L 𝒢} .     

Grothendieck groups arising from contravariantly finite subcategories

The subject of the paper is the study of the relative homological properties of a given additive category C in relation to a given contravariantly finite subcategory X in C under the assumption that any X-epic has a kernel in C. We introduce the notion of the Grothendieck group relative to the pair (C, X) and also that of the Cartan map cx relative to (C, X) and we show that the cokernel of cx is isomorphic to the corresponding Grothendieck group of the stable category C/Jx We also show that if the right x-dimension of C is finite, then cx is an isomorphism. In case C is a finite dimensional k-additive Krull-Schmidt category, we introduce the notion of the x-dimension vector of an object of C. We give criteria for when an indecomposable object is determined, up to isomorphism, by its x-dimension vector.     

Complexity and synchronization in chaotic fiber-optic systems

In this work we investigate experimentally the complexity of chaotic attractors generated by a semiconductor laser subjected to optical feedback and associate their dimensionality with the synchronization efficiency of the corresponding chaotic transmitter-receiver configuration. The complexity is characterized by calculating the correlation dimension D₂ of experimental chaotic time series for different values of the optical feedback η. We present the effect of D₂ on the synchronization efficiency and determine the optimal operating condition that leads to the most complex chaotic carrier and, simultaneously, to the most successful synchronization. Lastly, we associate and explain our experimental results with theoretical predictions in the research literature.