Computational Studies on the Reactivity of Polycyclic Aromatic Hydrocarbons

Polycyclic aromatic hydrocarbons (PAHs) are widely present in the environment as toxic pollutants. In this study, quantum chemistry methods are used to study reactions of PAHs in both particle and gas phases. Seven theoretical methods are exploited to predict the reactive sites of 15 PAHs in the particle phase. Among these methods, the performance of the condensed Fukui function (CFF) is optimum. The gas-phase reactions of eight PAHs are also investigated. Except for fluorene, CFF predicts correctly the gas-phase mono-nitro products for seven systems. The products of fluorene predicted by CFF are 1-nitrofluorene and 3-nitrofluorene, which is however inconsistent with the experimental results. Transition state theory is then used to investigate the reaction mechanism of fluorene. Calculated rate constants for 3-nitrofluorene and 2-nitrofluorene formation are much bigger than that for 1-nitrofluorene formation, which is in agreement with the experimental results.     

Multiwfn: a multifunctional wavefunction analyzer

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density-of-states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built-in graph module enables the results of wavefunction analysis to be plotted directly or exported to high-quality graphic file. The program interface is very user-friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open-source. Its precompiled file and source codes are available from http://multiwfn.codeplex.com.     

Cold matter trapping via slowly rotating helical potential

We consider the cold bosonic ensemble trapped by a helical interference pattern in the optical loop scheme. This rotating helical potential is produced by the two slightly detuned counter-propagating Laguerre-Gaussian laser beams with counter-directed orbital angular momenta ±??. The detuning δω may occur due to rotational Doppler effect. The superfluid hydrodynamics is analyzed for the large number of trapped atoms in Thomas-Fermi approximation. For the highly elongated trap the Gross-Pitaevskii equation is solved in a slowly varying envelope approximation. The speed of axial translation and angular momenta of interacting atomic cloud are evaluated. In the T→0 limit the angular momentum of the helical cloud is expected to be zero while toroidal trapping geometry leads to 2?? angular momentum per trapped atom.     

Maximal orbital analysis of molecular wavefunctions

We describe a new way to decompose one-electron orbitals of a molecule into atom-centered or fragment-centered orbitals by an approach that we call “maximal orbital analysis” (MOA). The MOA analysis is based on the corresponding orbital transformation (COT) that has the unique mathematical property of maximizing any sub-trace of the overlap matrix, in Hilbert metric sense, between two sets of nonorthogonal orbitals. Here, one set comprises the molecule orbitals (Hartree–Fock, Kohn–Sham, complete-active-space, or any set of orthonormal molecular orbitals), the other set comprises the basis functions associated with an atom or a group of atoms. We show in prototypical molecular systems such as a water dimer, metal carbonyl complexes, and a mixed-valent transition metal complex, that the MOA orbitals capture very well key aspects of wavefunctions and the ensuing chemical concepts that govern electronic interactions in molecules. © 2019 Wiley Periodicals, Inc.     

Mott physics, sign structure, ground state wavefunction, and high-T c superconductivity

In this article I give a pedagogical illustration of why the essential problem of high-T _c superconductivity in the cuprates is about how an antiferromagnetically ordered state can be turned into a short-range state by doping. I will start with half-filling where the antiferromagnetic ground state is accurately described by the Liang-Doucot-Anderson (LDA) wavefunction. Here the effect of the Fermi statistics becomes completely irrelevant due to the no double occupancy constraint. Upon doping, the statistical signs reemerge, albeit much reduced as compared to the original Fermi statistical signs. By precisely incorporating this altered statistical sign structure at finite doping, the LDA ground state can be recast into a short-range antiferromagnetic state. Superconducting phase coherence arises after the spin correlations become short-ranged, and the superconducting phase transition is controlled by spin excitations. I will stress that the pseudogap phenomenon naturally emerges as a crossover between the antiferromagnetic and superconducting phases. As a characteristic of non Fermi liquid, the mutual statistical interaction between the spin and charge degrees of freedom will reach a maximum in a high-temperature ??strange metal phase?? of the doped Mott insulator.     

在BEPCⅡ/BESⅢ上寻找胶子球的Monte Carlo研究

在即将建造的BEPCⅡ BESⅢ上利用MonteCarlo模拟研究了J ψ→γX→γηη′(η′→γρ0 ,ρ0 →π+ π-,η→γγ)过程.研究显示BESⅢ的良好性能和大统计量的J ψ事例样本为寻找胶子球态的一些候选者并确认其存在提供了可能.基于所研究的衰变道,为BESⅢ电磁量能器晶体BGO和CsI的选择及磁场强度的选择提供了数据.     

0++三胶子标胶球与QCD求和规则

计算了0⁺⁺三胶子标量流的两点函数,其中计及了直至量纲为6的凝聚项的贡献.在＂零宽度共振态加连续谱＂的谱函数模型中,得到了0⁺⁺三胶子标胶球的量子色动力学求和规则,由此定出了该标胶球的质量.     

Confinement models for gluons

Confinement model for gluons using a ‘colour super current’ is formulated. An attempt has been made to derive a suitable dielectric function corresponding to the current confinement. A simple inhomogeneous dielectric confinement model for gluons is studied for comparison. The model Hamiltonians are second quantized and the glueball states are constructed. The spurious motion of the centre of confinement is accounted for. The results of the current confinement scheme is found in good agreement with experimental candidates.