Yang Chuan-Lu

Collision Energies Effect on Stereodynamics for Ne+H 2 + →NeH + +H Reaction

Vector correlation between reagents and products for the reaction Ne + H+2 → NeH+ + H is studied using quasi-classical trajectory method at different collision energies on a new surface constructed by Lv et al.[J. Chem. Phys. 132 (2010) 014303] The results of angular distributions P(θr) and P(r) show that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The four polarization-dependent generalized differential cross sections show that the scatting direction of product NeH+ is significantly affected by the collision energy.

The theoretical character of the X1Σ+ and A1Σ+ states of ScN

This paper calculates the potential energy curves (PECs) of the ground state (X 1 § + ) and excited state (A 1 § + ) of ScN molecule by multireference conflguration interaction method. The correct character of the PECs has been gripped while they had been improperly reported in the literature. Based on the PECs, the spectroscopic parameters and vibrational energy levels are determined, and compared with experimental data and other theoretical works available at the present.

Photo-detachment cross section of H- near two parallel interfaces

The photo-detachment cross section of H− near two parallel elastic interfaces is derived and calculated by using the closed orbit theory. The photo-detachment cross section of H− near two interfaces is shown to exhibit multi-periodic oscillations when the distance between the H− and the interface is varied. Each peak in the Fourier transformed photo-detachment cross section corresponds to the length of a closed orbit, which is quite similar to the case of atomic spontaneous emissions in a dielectric slab. This study provides a new understanding of the photo-detachment process of H− in the presence of interfaces.

Ab initio calculations of the ionization spectrum of SO2

The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction (SAC-CI) general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta (cc-pVTZ). The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as 2A1, A2B2, 2A2, 2B1, 2A1, Ē2B2 and 2A1. Besides, the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.

Dynamic mechanism for encapsulating two HIV replication inhibitor peptides with carbon nanotubes

Encapsulation of biomolecules inside a carbon nanotube (CNT) has attracted great interest because it could enable the delivery of nanoscale pharmaceutical drugs with CNT-based devices. Using a molecular dynamics simulation, we investigate the dynamic process by which human immunodeficiency virus (HIV) replication inhibitor peptides (HRIPs) are encapsulated in a water solution contained inside a CNT. The van der Waals attraction between the HRIPs and the CNT and the root-mean-square deviation are used to analyse the evolution of the encapsulation. It is found that the interaction between the HRIPs and the CNT is the main driving force for the encapsulation process, which does not cause an obvious conformational change to the HRIPs.

Potential energy curves and spectroscopic properties of X2Σ+ and A2Π states of 13C14N

The potential energy curves (PECs) of X2Σ+ and A2Π states of the CN molecule have been calculated with the multi-reference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrodinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.The potential energy curves (PECs) of X2Σ+ and A2Π states of the CN molecule have been calculated with the multi-reference configuration interaction method and the aug-cc-pwCV5Z basis set. Based on the PECs, all of the vibrational and rotational levels of the 13C14N molecule are obtained by solving the Schrodinger equation of the molecular nuclear motion. The spectroscopic parameters are determined by fitting the Dunham coefficients with the levels. Both the levels and the spectroscopic parameters are in good qualitative agreement with the experimental data available. The analytical potential energy functions are also deduced from the calculated PECs. The present results can provide a helpful reference for future spectroscopy experiments or dynamical calculations of the molecule.

The collision energy effect on the stereodynamics of the Ca + HCl→CaCl + H reaction

The stereodynamics of the reaction of Ca + HCl are calculated at three different collision energies based on the potential energy surface [Verbockhaven G et al. 2005 J. Chem. Phys. 122 204307] using quasi-classical trajectory theory. The polarization-dependent differential cross sections (PDDCSs) (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21−/dωt) and the distributions of P(θr), P(r), and P(θr,r) are calculated. The results indicate that the rotational polarization of the CaCl product presents different characteristics for the different collision energies, and the effects of the collision energy on the vector potential, including the alignment, orientation, and PDDCSs, are not obvious.

Stereodynamics of the reactions Ne+H+2/Ne+D+2/Ne+T2

The vector correlations between products and reagents for the reactions Ne+H+2, Ne+D+2, and Ne+T+2 are calculated by means of the quasi-classical trajectory method on a new potential energy surface constructed by Lu et al. [J. Chem. Phys. 2010 132, 014303]. The polarization-dependent differential cross-sections (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), and (2π/σ)(dσ21−/dωt), and the distributions of P(θr), P(r), and P(θr, r) are calculated. The isotopic effect, which is associated with the difference in mass factor among the three reactions, is revealed.

Theoretical study on the complexes of He, Ne and Ar

This paper investigates the effect of basis sets through the potential energy curves (PECs) of six rare gas complexes He2, Ne2, Ar2, He—Ne, He—Ar, and Ne—Ar. The coupled cluster singles and doubles method with perturbative treatment of triple excitations, doubly augmented basis sets of d-aug-cc-pVQZ, bond functions, and basis set superposition errors are employed. The diffuse function is more effective than the polarization function on describing the dissociation energy. The PECs are fitted into analytical potential energy functions (APEFs) using three expressions. It is found that all the expressions are suitable for describing the complexes of rare gases. Based on these APEFs, the spectroscopic parameters are calculated and the results are compared with the theoretical and experimental data available in the literature.

Control of reaction channels of CsI molecule by ultra-short laser pulse

The influence of the ultra-short pulse wavelength on the populations in the three electronic states of CsI molecule is investigated using the time-dependent wave packet method. The calculated results show that the populations in the two excited states approach to the maxima at the wavelengths of 369 nm and 297 nm, respectively. The photodissociation reaction channels of the CsI molecule can be chosen by controlling the pump pulse wavelength.