中国科技论文在线

上传时间

2005年03月03日

【期刊论文】Ab intio SCF calculations of Ti8C12(H2O)8 and Ti8C12(C2H4)4. An investigation on reactions of titanium-carbon cluster

封继康， Maofa Ge， Jikang Feng， Weiquan Tian， Zhiru Li， Xuri Huang， Chiachung Sun

Chemical Physics Letters 282(1998)54-58，-0001，（）：

-1年11月30日

摘要

The reactions of Ti8C12 with H2O and C2H4 to form Ti8C12(H2O)8 and Ti8C12(C2H4)4 were studied by using ab initio method. It was discoveered that the ligand field could induce the rearrangement of TI8c12. Our calculated results suggested in Ti8C12(H2O)8, electron transfer from H2O to Ti8C12 while in Ti8C12(C2H4)4, from Ti8C12 to C2H4 and the energy decrease and stability increasein the formation of Ti8C12(H2O)8 from Ti8C12(D2h), while the case is opposite in formation of Ti8C12(C2H4)4.

29浏览
0点赞
0收藏
0分享
44下载
0

引用

上传时间

2005年03月03日

【期刊论文】Theoretical investigation on the two-photon absorp tion of C60

封继康， Xin Zhou a， *， Ai-Min Ren a， Ji-Kang Feng a， b

Journal of Molecular Structure (Theochem) 680(2004)237-242，-0001，（）：

-1年11月30日

摘要

We present a theoretical study on the two-photo absorption(TPA) prperties of C60. On the basis of the equilibrium geometry optimized by B3LYP/6-31G method, we employ the ZINDO method combined SOS formula to investigate the second hyperpolarizability and TPA cross section of C60. The calculated result of the real part of the second hyperpolarizability of C6 is in good agreement with the previous calculation and the experimental observation. In the 400-1000nm range of TPA wavelength, we calculated TPA cross sections corresponding to all two photon allowed states. As a result, we find that there is only a TPA cross section maximum-995.7

Two-photon absorption， C60， ZINDO-SOS

48浏览
0点赞
0收藏
0分享
55下载
0

引用

上传时间

2005年03月03日

【期刊论文】Calculations on the Spectra and Nonlinear Third-Order Optical Susceptibility of C70

封继康， JUN LI， JIKANG FENG， AND CHIACHUNG SUN

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, VOL 52, 673-980 (1994)，-0001，（）：

-1年11月30日

摘要

ectra. calculations of the nonlinear third-order optical susceptibility (yijkl) of C70 were performed using the INDO/SDCI method combined with a sum-over-states expression The calculated value for (y)(-2w;w.w,0) is 0.882×10-33 esu (w=1.91μm), which is in good agreement with ohservation.