Qian Shu Li

Structures and stability of N11 cluster

Abstract Equilibrium geometries, energies, and vibrational frequencies for eight N11 isomers with low spin have been calculated at the HF/6-31G*, B3PW91/6-31G*, B3LYP/6-31G*, and MP2/6-31G* levels of theory. The results suggest that pentazole ring remains a fundamental stable structural unit in odd-numbered nitrogen cluster N11. The thermodynamically most stable N11 isomer is the C2 symmetric structure 1 consisting of two aromatic pentazole rings. However, the investigation on decomposition exhibits that 1 has a low barrier height, 5.6 kcal/mol at the B3LYP/6-31G* level. It seems, therefore, that structure 1 is a kinetically unstable open shell species.

Structures and kinetic stability of N7 cluster

Abstract Structures and kinetic stability of five N7 isomers with low spin, including three isomers previously studied, were investigated by the second-order Moller–Plesset (MP2) theory and density functional theory (DFT) methods. Two open-chain structures with CS and C2 (or C2v) symmetry were predicted to be local minima on the N7 potential energy surfaces, respectively. The previously reported CS-symmetric minimum consisting of a five-membered ring and a N2 side chain was not found to be stable. The isomerization and decomposition pathways of the isomers were also investigated.

Frontier electronic energy levels of icosahedral fullerenes

Abstract In this Letter, we have calculated the electronic structures of 161 icosahedral fullerenes of which the frontier electronic energy levels have been examined in detail. On the analysis of the electronic energy levels, their corelation rules have been obtained. By use of the corelation rules, we can predict the frontier electronic energy levels of all the icosahedral fullerenes and discuss their electronic spectra in a more convenient way.

The Dimensionlessness of Chemical Kinetic Equation

The techniques of dimensional analysis and scaling of the chemical kinetic equation are investigated in this paper. Along with several examples, the procedure to reduce problems to the dimensionless form is described and a general method about selecting the characteristic scales is given. Our results show that if the difference between the number of the parameters in the dimensional equation and in the dimensionless equation is equal to the rank of dimension matrix plus one, then the selection of scales is suitable and the dimensionless equation is one of the simplest forms.

Frontier electronic energy levels of tetrahedral (Td) fullerenes

Abstract The electronic structure of the tetrahedral (T d ) fullerenes C n with n ≤3600 have been calculated in the Huckel approximation by means of group theoretical method, and the frontier electronic energy levels have been reported. Therefore their electronic spectra have been discussed by use of the value of frontier energy levels.

NMR spectra of icosahedral (Ih and I) fullerenes

AbstractBy analyzing the topological structures of the three types of icosahedral fullerenes: (1) n

Implicit and explicit internal signal stochastic resonance in calcium ion oscillations

{text{C}}_n left( {{text{I}}_{text{h}} ,;n = 60h^2 ,;h = 1,2,...} right)

A theoretical study on the structures and heats of hydrogenation of the BN-analogs of barrelene

n, (2) n