李前树
长期从事理论化学的教育和科研工作。
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- 姓名:李前树
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学术头衔:
博士生导师
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学科领域:
物理化学
- 研究兴趣:长期从事理论化学的教育和科研工作。
李前树,1942年4月22日生于山东蓬莱。1968年吉林大学化学系研究生毕业,1987年在吉林大学理论化学研究所获博士学位,1988年在吉林大学理论化学研究所晋升教授。1992年调入北京理工大学化工与材料学院,曾任北京理工大学学术学位委员会委员、化工与材料学院院长、院学术学位分委员会主任;中国阻燃学会主任、阻燃材料研究国家专业实验室主任;中国化学会理论化学专业委员会副主任、教育部高等学校工科本科化学课程教学指导小组委员。现任北京理工大学学位委员会委员、应用化学博士点首席教授、中国化学会杂志《分子科学》杂志副主编、量子化学计算国家重点实验室学术委员会委员、吉林大学、河北大学和东北师范大学等七校兼职教授、旅英中国学人化学科学和技术协会顾问、世界理论化学家协会中国国家副代表。长期从事理论化学的教育和科研工作。主讲过量子化学、量子力学、群论、线性代数、分子反应动力学、原子簇结构化学6门研究生课程和物理化学、纳米科学与技术两门本科生课程。培养毕业博士生20余名。合作出版专著6部,其中3部获部级奖励。在《J.Am.Chem.Soc》、《Phys.Rev.A》和《中国科学》等国内外杂志合作发表论文300余篇,其中SCI论文200余篇。因科研成果《原子簇的结构和化学键》,唐敖庆教授与他两人合获教育部1999年科技进步一等奖、2000年国家自然科学奖二等奖。
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302
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成果数
8
【期刊论文】Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom with Formyl Chloride
李前树, Qian Shu Li*, and Qiong Luo
J. Phys. Chem. A 2003, 107, 10435-10440,-0001,():
-1年11月30日
A direct ab initio dynamics study is presented on two channels of the gas-phase reaction of the hydrogen atom with formyl chloride, HCOCl. The geometries, harmonic vibrational frequencies, energies, and enthalpies of all of the stationary points are calculated at the BHandHLYP, MP2, and QCISD levels of theory with the cc-pVDZ basis set. The minimum energy paths (MEPs) of both channels of the title reaction are also computed with the same methods and basis set. The energies of stationary points and the points along the MEP for each channel are refined by means of some single-point multilevel energy calculations (HL). The rate constants are evaluated with the conventional transition state theory (TST), the improved canonical varitional transition state theory (ICVT), and the improved canonical varitional transition state theory with small-curvature tunneling correction (ICVT/SCT) in the temperature range of 300-2500K. The fitted Arrhenius expressions of the calculated ICVT/SCT rate constants at the HL//BHandHLYP/cc-pVDZ and HL//QCISD/cc-pVDZ levels of theory are k1 ICVT/SCT(T)=1.16
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【期刊论文】Aromaticity of Square Planar N4 2- in the M2N4 (M) Li, Na, K, Rb, or Cs) Species
李前树, Qian Shu Li*, and Li Ping Cheng
,-0001,():
-1年11月30日
2-compounds M2N4 (M) Li, Na, K, Rb, or Cs) have been examined with ab initio and density functional theory (DFT) methods. To our knowledge, these compounds, except for the D4h bipyramidal Li2N4, are first reported here. The bipyramidal structures with two metal cations above and below the N4 2- plane are global minima for all five M2N4 systems. Kinetic analysis shows that the bipyramidal M2N4 species may exist or be characterized due to their significant isomerization or dissociation barriers (39.2-48.6 kcal/mol). Nucleus-independent chemical shifts (NICSs) criteria and the presence of six delocalized
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【期刊论文】Theoretical Study of Potential Energy Surfaces for N12 Clusters
李前树, Qian Shu Li*, and Jun Fang Zhao
J. Phys. Chem. A 2002, 106, 5367-5372,-0001,():
-1年11月30日
Two new isomers of N12 clusters were reported in addition to the four isomers previously studied. The decomposition pathways of these six N12 isomers were studied by using the density functional theory (DFT) method at the B3LYP/6-31G* level. Relative energies were further calculated at the B3LYP/6-311+G(3df, 2p)//B3LYP/6-31G* level. DFT predicts that the dissociation of diazobispentazole proceeds via ring breaking and the barrier height is only 4.0kcal/mol at the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G* level. The dissociation reaction of N12 consisting of an aromatic N5 ring and a N7 open chain prefers ring breaking, at a cost of 9.2kcal/mol, to breaking a bond in the side chain. For open-chain N12 (C2h) isomer, the B3LYP/6-311+G(3df,2p)//B3LYP/6-31G* barrier height for the N2 elimination reaction is 14.5kcal/mol. As for the cyclic and cagelike isomers, their decomposition barrier heights are all much lower than 10kcal/mol. From the results presented here, it seems that these six isomers are not kinetically stable enough because of their lower barrier heights of decomposition.
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【期刊论文】A Theoretical Study on the Two Reactions of Acetonitrile with Atomic Chlorine and Bromine
李前树, Qian Shu Li*, †, ‡, and Chao Yang Wang†
J. Phys. Chem. A 2002, 106, 8883-8890,-0001,():
-1年11月30日
The two reactions of acetonitrile with atomic chlorine and bromine have been studied using the density functional theory method. By comparing with the available experimental data and quadratic configuration interaction results, the combination of the hybrid Becke's half-and-half method for nonlocal exchange and the Lee-Yang-Parr nonlocal correlation functional method (BH&HLYP) with the 6-311G(d, p) basis set is settled on the minimum energy paths calculations for the two reactions. Barrier heights for the two forward reactions are predicted theoretically to be 5.36 and 13.03 kcal mol-1 at the BH&HLYP/6-311++G(3df, 2p)//BH&HLYP/6-311G(d, p) level, respectively. The canonical variational transition state theory incorporating the zero-curvature tunneling and small-curvature tunneling corrections using the general polyatomic rate constant code Polyrate-8.2 was used to predict the rate constants of the two reactions. The calculated rate constants and the activation energies for the reaction of acetonitrile with chlorine atom are in satisfactory agreement with the experimental data in the temperature range from 250 to 723K.
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李前树, Qianshu Li, *[b], Guoliang Li, [b], Wenguo Xu, Yaoming Xie, [a], and Henry F. Schaefer III*[a]
CHEMPHYSCHEM 2002, 3, 179-194,-0001,():
-1年11月30日
A systematic investigation of Ge2Fn/Ge2F n systems was carried out with five density functional theory (DFT) methods in conjunction withDZP basis sets. For eachcompoun d various structures, including minima, transition states and other energetically low lying stationary points, were optimized. The geometries and relative energies are discussed and compared. Adiabatic electron affinities, vertical electron affinities and anion vertical detachment energies are reported. Three types of dissociation energies pertaining to the global minima for each compound are reported. The theoretical predictions are in good agreement with the limited available experimental results. Many unusual structural features are predicted for these systems. Neutral Ge2F is predicted to have a bridged C2v structure, while its anion is very floppy, with the bridged structure very slightly favoured. The Ge2F2 molecule is predicted to have the butterfly structure known from experiment for Si2H2, while the Ge2F 3 ion has a trans-bent structure. Ge2F3 is predicted to have an unprecedented FGe-F-GeF structure withno Ge Ge bond, while its anion has a somewhat more conventional monobridged structure, analogous to that of the nonclassical vinyl cation. Neutral Ge2F4 has a dibridged structure of C2h symmetry, while its anion has a trans-bent structure with a very long Ge Ge bond. The Ge2F5 molecule is doubly bridged and has no Ge Ge bond, while the anion is of the type F2Ge-F-GeF2 , again withno Ge Ge bond. Ge2F6 has the anticipated ethane structure, as does its anion, but witha very long Ge Ge bond. The adiabatic electron affinities (EAad) are predicted to be 2.12 (Ge2F), 2.03 (Ge2F2), 2.02 (Ge2F3), 1.64 (Ge2F4), 4.57 (Ge2F5), and 2.66 eV (Ge2F6), respectively, by the BHLYP method, which is regarded as the best method in the present paper for predicting EAs. Comparisons with the analogous C2Fn and Si2Fn systems reveals some interesting trends and differences. For example, while C2F6 will not capture an electron, Si2F6 is predicted to have small electron affinity (0.73 eV), while that of Ge2F6 is substantial. The same trend to larger EAs on going down the Periodic Table is seen for the X2F5 systems, with1.77 (C2F5), 2.68 (Si2F5), and 4.57 eV (Ge2F5). However, the EAs do not follow a monotonic trend for the X2F, X2F3 and X2F4 systems withrespect to the series X C, Si, Ge.
anions•density functional calculations•fluorine •germanium•halides
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【期刊论文】Stochastic resonance in delayed two-coupled oscillators without common perturbations
李前树, Qian Shu Li*, and Rui Zhu†
PHYSICAL REVIEW E, VOLUME 64, 051116,-0001,():
-1年11月30日
Stochastic resonance (SR) in a two-coupled oscillator system with time delay is investigated. The system shows multistability of a desynchronized state and two synchronized states with different collective frequencies, which may be interpreted as multistable perception of ambiguous or reversible figures. To model the situations where the two oscillators exist in different environments, periodic signals and noises at their inputs are not uniformly given. SR in an individual oscillator, characterized by the output signal-to-noise ratio, is examined based on numerical simulations. We find that phase shift between the signals at inputs of different oscillators weakens SR, the oscillator with only an input signal does not show SR, and the oscillator with input noise shows SR irrespective of it having an input signal or not. The results have implications in the area of information transmission in biological systems.
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【期刊论文】Geometric phase in a mesoscopic Josephson junction with classical driving source
李前树, Bin Shao, and Jian Zou, Qianshu Li
PHYSICAL REVIEW B VOLUME 60, NUMBER 13 1 OCTOBER 1999-I,-0001,():
-1年11月30日
We examine a mesoscopic Josephson junction driven by the time periodic field and solve its time-dependent Schrodinger equation with the help of the time dependent invariant of the Hamiltonian operator. We show that the state of the system can evolve a generalized squeezed state if the junction is prepared initially in its nth excited state. It also turns out to be possible to produce coherent and ordinary squeezed states for the mesoscopic junction system. The explicit expression of the nonadiabatic geometric phase of the system is also obtained.
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李前树, Xu-Guang Hu, Qian-Shu Li
J. Chem. Phys. 101 (8), 15 October 1994,-0001,():
-1年11月30日
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