The Analytical Potential Energy Function of NH Radical Molecule in External Electric Field

The geometric structures of an Nit radical in different external electric fields are optimized by using the density functional B3P86/cc-PVSZ method, and the bond lengths, dipole moments, vibration frequencies and IR spectrum are obtained. The potential energy curves are gained by the CCSD （T） method with the same basis set. These results indicate that the physical property parameters and potential energy curves may change with the external electric field, especially in the reverse direction electric field. The potential energy function of zero field is fitted by the Morse potential, and the fitting parameters are in good accordance with the experimental data. The potential energy functions of different external electric fields are fitted adopting the constructed potential model. The fitted critical dissociation electric parameters are shown to be consistent with the numerical calculation, and the relative errors are only 0.27% and 6.61%, hence the constructed model is reliable and accurate. The present results provide an important reference for further study of the molecular spectrum, dynamics and molecular cooling with Stark effect.

Molecular Exchanging Energy of Anionic/Cationic Surfactants System on the Surface of Solution

In order to study synergism of the mixed surfactants system with molecular exchanging energy (E), the Lennard-Jones formula has been firstly introduced to evaluate the E of the mixed system, CH3(CH2)nOSO 3 /CH3(CH2)nN+(CH3)3 directly from their molecular structure. The comparison of the calculated and the observed results showed that this method is practical.

Small molecule donors with different conjugated π linking bridges: Synthesis and photovoltaic properties

Three small molecule(SM)donors,namely B-T-CN,B-TT-CN and B-DTT-CN,with differentπconjugated bridges were synthesized in this research.Interestingly,with the conjugated fused rings of theπlinking bridge increasing,the SM HOMO levels exhibit a decline tendency with–5.27 eV for B-T-CN,–5.31 eV for B-TT-CN and–5.40 eV for B-DTT-CN.After blending the SM donors with the fullerene acceptor PC71BM,the all SM organic solar cells(OSCs)achieved high Vocs of 0.90 to 0.96 V.However,the phase separation morphology and molecule stacking are also unexpectedly changed together with the enhancement of conjugated degree ofπbridges,resulting in a lower power conversion efficiency(PCE)for the B-DTT-CN:PC71BM device.Our results demonstrate and provide a useful way to enhance OSC Voc and the morphology needs to be further optimized.

Emission and Energy Transfer Characteristics of Coumarin 6 Molecules Doped in Opal Polymer Photonic Crystal

The emission of coumarin 6（C-6） doped in opal polymethylmethacrylate（PMMA） photonic crystal（PC） was effectively manipulated. Meanwhile the energy transfer（ET） of C-6 in PCs, which are infiltrated with sulforho- damine B（S-B）, was influenced by the concentration of energy acceptor in solution, the size of PMMA micro- sphere（SM） and the photonic stop band（PSB）. The results should be beneficial to people to further understand the potential application of PCs in optoelectronic fields.

Investigation on the potential barrier to internal rotation in molecules——Ab initio calculation and energy partition of the internal rotation barrier in complex molecule H_3N-BH_3

Based on the ab initio/6-31Gcalculation, the potential barrier to internal rotation in mol-ecule HN--BHhas been studed by means of PD/LSF atomic charge model and Buckingham（exp--6-1）energy partition method. The results indicate that the order of the contributions of the componentsto the total energy barrier △E is |△V|（electrostatic） >|△V| （charge transfer）>|△V| （exchangerepulsion）>|△V| （dispersion）. For △Vthere are maxima at θ= 30°and 90°, and a saddle atθ= 60°. There are good linear relationships for the total barrier △E, △Vand △Vwith cos3θrespectively, and the same for the dipole moment from PD/LSF model (μ) and that from abinitio calculation (μ) vs. cos3θ respectively.