What makes an N12 cage stable?

Much recent attention has been given to molecules containing only nitrogen atoms. Such molecules N(x) can undergo the reaction N(x) --> (x/2)N(2), which is very exothermic. These molecules are potential candidates for high energy density materials (HEDM). However, many all-nitrogen molecules dissociate too easily to be stable, practical energy sources. It is important to know which nitrogen molecules will be stable and which will not. In the current study, a variety of N(12) cages with all single bonds are examined by theoretical calculations to determine which ones are the most thermodynamically stable. Calculations are carried out using Hartree-Fock (HF) theory, gradient-corrected density functional theory (DFT), and Moller-Plesset perturbation theory (MP2 and MP4). Relative energies among the various isomers are calculated and trends are examined in order to determine which structural features lead to the most energetically favorable molecules.     

Multiply Charged Anions,Maximum Charge Acceptance,and Higher Electron Affinities of Molecules,Superatoms,and ClustersSCI北大核心CSCD

The addition of electrons to form gas-phase multiply charged anions (MCAs) normally requires sophisticated experiments or calculations.In this work, the factors stabilizing the MCAs, the maximum electron uptake of gas-phase molecules, X, and the electronic stability of MCAs X^Q-, are discussed. The drawbacks encountered when applying computational and/or conceptual density functional theory (DFT) to MCAs are highlighted. We develop and test a different model based on the valence-state concept. As in DFT, the electronic energy, E(N, v_ex), is a continuous function of the average electron number, N, and the external potential, v_ex, of the nuclei. The valence-state-parabola is a second-order polynomial that allows extending E(N, v_ex) to dianions and higher MCAs. The model expresses the maximum electron acceptance, Q_max, and the higher electron affinities, A_Q, as simple functions of the first electron affinity, A₁, and the ionization energy, I, of the "ancestor" system. Thus, the maximum electron acceptance is Q_{max, calc} = 1 + 12A₁/7(I -A₁). The ground-state parabola model of the conceptual DFT yields approximately half of this value, and it is termed Q_{max, GS} = ${}^{1}\!\!\diagup\!\!{}_{2}\; $ + A₁/(I -A₁). A large variety of molecules are evaluated including fullerenes, metal clusters, super-pnictogens, super-halogens (OF₃), super-alkali species (OLi₃), and neutral or charged transition-metal complexes, AB_mL_n^0/+/-. The calculated second electron affinity A_{2, calc} = A₁-(7/12)(I -A₁) is linearly correlated to the literature references A_{2, lit} with a correlation coefficient R = 0.998. A₂ or A₃ values are predicted for further 24 species. The appearance sizes, n_ap^3-, of triply charged anionic clusters and fullerenes are calculated in agreement with the literature.     

CONVERGENCE RESULTS FOR NON-OVERLAP SCHWARZ WAVEFORM RELAXATION ALGORITHM WITH CHANGING TRANSMISSION CONDITIONS

In this paper,we establish a new algorithm to the non-overlapping Schwarz domain decomposition methods with changing transmission conditions for solving one dimensional advection reaction diffusion problem.More precisely,we first describe the new algorithm and prove the convergence results under several natural assumptions on the sequences of parameters which determine the transmission conditions.Then we give a simple method to estimate the new value of parameters in each iteration.The interesti...     

用低通滤波法处理内燃机缸内流动的LDA测量数据

本文根据内燃机缸内流动的LDA测量数据的特点，讨论了低通滤波过程、数据预处理过程、截止频率的选择、数据处理误差等，论述了在目前LDA测量数据率还不够高的情况下，如何较好地用低通滤波法对LDA测量数据进行单一循环分析处理，最大限度地减少数据处理误差．