A contact process with a semi-infected state on the complete graph

In this paper, we are concerned with a contact process with a semi-infected state on the complete graph C_n with n vertices. Our model is a special case of a general model introduced by Schinazi in 2003. In our model, each vertex is in one of three states, namely, “healthy,” “semi-infected,” or “fully-infected.” Only fully-infected vertices can infect others. A healthy vertex becomes semi-infected when being infected while a semi-infected vertex becomes fully-infected when being further infected. Each (semi- and fully-) infected vertex becomes healthy at constant rate. Our main result shows a phase transition for the waiting time until extinction of the fully-infected vertices. Conditioned on all the vertices are fully-infected when t = 0, we show that fully-infected vertices survive for exp?{O(n)} units of time when the infection rate λ > 4 while they die out in O(log?n) units of time when λ < 4.     

A new class of multi-wavelet bases: V-system

The V-system is a complete orthogonal system of functions defined on the interval [0, 1], generated by finite Legendre polynomials and the dilation and translation of a function generator, which consists of a finite number of continuous and discontinuous functions. The V-system has interesting properties, such as orthogonality, symmetry, completeness and short compact support. It is shown in this paper that the V-system is essentially a special multi-wavelet basis. As a result, some basic properties of the V-system are established through the well-developed theory of multi-wavelets. From this point of view, more other V-systems are constructed.     

Super-symmetric informationally complete measurements

Symmetric informationally complete measurements (SICs in short) are highly symmetric structures in the Hilbert space. They possess many nice properties which render them an ideal candidate for fiducial measurements. The symmetry of SICs is intimately connected with the geometry of the quantum state space and also has profound implications for foundational studies. Here we explore those SICs that are most symmetric according to a natural criterion and show that all of them are covariant with respect to the Heisenberg–Weyl groups, which are characterized by the discrete analog of the canonical commutation relation. Moreover, their symmetry groups are subgroups of the Clifford groups. In particular, we prove that the SIC in dimension 2, the Hesse SIC in dimension 3, and the set of Hoggar lines in dimension 8 are the only three SICs up to unitary equivalence whose symmetry groups act transitively on pairs of SIC projectors. Our work not only provides valuable insight about SICs, Heisenberg–Weyl groups, and Clifford groups, but also offers a new approach and perspective for studying many other discrete symmetric structures behind finite state quantum mechanics, such as mutually unbiased bases and discrete Wigner functions.     

Theoretical Study on the Hydrogen Bonding Interactions in Complexes of 5‐Hydroxytryptamine with Water

The energies, geometries and harmonic vibrational frequencies of 1:1 5‐hydroxytryptamine‐water (5‐HT‐H₂O) complexes are studied at the MP2/6‐311++G(d,p) level. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM) analyses and the localized molecular orbital energy decomposition analysis (LMO‐EDA) were performed to explore the nature of the hydrogen‐bonding interactions in these complexes. Various types of hydrogen bonds (H‐bonds) are formed in these 5‐HT‐H₂O complexes. The intermolecular C4H5^5‐HT···O^w H‐bond in HTW3 is strengthened due to the cooperativity, whereas no such cooperativity is found in the other 5‐HT‐H₂O complexes. H‐bond in which nitrogen atom of amino in 5‐HT acted as proton donors was stronger than other H‐bonds. Our researches show that the hydrogen bonding interaction plays a vital role on the relative stabilities of 5‐HT‐H₂O complexes.     

Quantum chemical study of IrFn (n = 1–7) clusters: An investigation of superhalogen properties

In present investigation, the interactions of iridium (Ir) atom with fluorine (F) atoms have been studied using the density functional theory. Up to seven F atoms were able to bind to a single Ir atom which resulted in increase of electron affinities successively, reaching a peak value of 7.85 eV for IrF₇. The stability and reactivity of these clusters were analyzed by calculating highest occupied molecular orbital (HOMO)–LUMO gaps, molecular orbitals and binding energies of these clusters. The unusual properties of these clusters are due to the involvement of inner shell 5d‐electrons, which not only allows IrF_n clusters to belong to the class of superhalogens but also shows that its valence can exceed the nominal value of 2. © 2012 Wiley Periodicals, Inc.     

Local Hartree–Fock orbitals using a three‐level optimization strategy for the energy

Using the three‐level energy optimization procedure combined with a refined version of the least‐change strategy for the orbitals—where an explicit localization is performed at the valence basis level—it is shown how to more efficiently determine a set of local Hartree–Fock orbitals. Further, a core–valence separation of the least‐change occupied orbital space is introduced. Numerical results comparing valence basis localized orbitals and canonical molecular orbitals as starting guesses for the full basis localization are presented. The results show that the localization of the occupied orbitals may be performed at a small computational cost if valence basis localized orbitals are used as a starting guess. For the unoccupied space, about half the number of iterations are required if valence localized orbitals are used as a starting guess compared to a canonical set of unoccupied Hartree–Fock orbitals. Different local minima may be obtained when different starting guesses are used. However, the different minima all correspond to orbitals with approximately the same locality. © 2013 Wiley Periodicals, Inc.     

The reduced expressions in a Coxeter system with a strictly complete Coxeter graph

Let (W,S)$(W,S)$ be a Coxeter system with a strictly complete Coxeter graph. The present paper concerns the set Red(z)$\mathrm{Red}(z)$ of all reduced expressions for any z∈W$z\in W$. By associating each bc-expression to a certain symbol, we describe the set Red(z)$\mathrm{Red}(z)$ and compute its cardinal |Red(z)|$|\mathrm{Red}(z)|$ in terms of symbols. An explicit formula for |Red(z)|$|\mathrm{Red}(z)|$ is deduced, where the Fibonacci numbers play a crucial role.     

A new size extensive multireference perturbation theory

A new multireference perturbation series is derived based on the Rayleigh–Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller–Plesset perturbation theory. It is demonstrated numerically that the present multireference second‐ and third‐order energies are size extensive by two types of supermolecules composed of H₂ and BH monomers. Spectroscopic constants of as well as the ground state energies of H₂O, NH₂, and CH₂ at three bond lengths have been calculated with the second multireference perturbation theory. The dissociation behaviors of CH₄ and HF have also been investigated. Comparisons with other approximate theoretical models as well as the experimental data have been carried out to show their relative performances. © 2013 Wiley Periodicals, Inc.     

Characterization of the potential energy surfaces of two small but challenging noncovalent dimers: (P2)2 and (PCCP)2

This work characterizes eight stationary points of the P₂ dimer and six stationary points of the PCCP dimer, including a newly identified minimum on both potential energy surfaces. Full geometry optimizations and corresponding harmonic vibrational frequencies were computed with the second‐order Møller–Plesset (MP2) electronic structure method and six different basis sets: aug‐cc‐pVXZ, aug‐cc‐pV(X+d)Z, and aug‐cc‐pCVXZ where X = T, Q. A new L‐shaped structure with C₂ symmetry is the only minimum for the P₂ dimer at the MP2 level of theory with these basis sets. The previously reported parallel‐slipped structure with C_2h symmetry and a newly identified cross configuration with D₂ symmetry are the only minima for the PCCP dimer. Single point energies were also computed using the canonical MP2 and CCSD(T) methods as well as the explicitly correlated MP2‐F12 and CCSD(T)‐F12 methods and the aug‐cc‐pVXZ (X = D, T, Q, 5) basis sets. The energetics obtained with the explicitly correlated methods were very similar to the canonical results for the larger basis sets. Extrapolations were performed to estimate the complete basis set (CBS) limit MP2 and CCSD(T) binding energies. MP2 and MP2‐F12 significantly overbind the P₂ and PCCP dimers relative to the CCSD(T) and CCSD(T)‐F12 binding energies by as much as 1.5 kcal mol^?1 for the former and 5.0 kcal mol^?1 for the latter at the CBS limit. The dominant attractive component of the interaction energy for each dimer configuration was dispersion according to several symmetry‐adapted perturbation theory analyses. © 2014 Wiley Periodicals, Inc.