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中文摘要：
在分子势能面和化学反应动力学及分子光谱等方面进行了不懈努力，取得了重要研究进展。发展了系列重要小分子体系如HO2,NOH和NH2等的高精度势能面, 获得了相关基元反应过程的定量的态-态动力学性质,如证实了H+O2的反应动力学的非统计行为，定量预测了N+OH反应的低温速率常数等；发展了重要小分子体系电子激发态的势能面及其耦合，获得了相关过程的非绝热动力学性质，如与实验合作揭示了波恩-奥本海默近似在Cl+H2反应中是有效的；发展了研究分子光解过程态-态动力学的计算方法和计算机程序，首次实现了多原子分子光解过程态-态微分截面的计算，并揭示了H2O(B)光解的微观机制；改进了研究范德华体系光谱性质中常用的刚性单体模型,定量地解释了系列范德华体系的高分辨红外光谱的实验结果，还利用路径积分Monte Carlo方法研究了相关团簇的结构和动力学性质，揭示了小团簇可以具有微观超流现象的根源。发表论文53篇,包括Science 2篇，J. Am. Chem. Soc. 1篇， J. Chem. Phys.20篇等。多次受邀在国际学术会议作报告，组织了第12届全国化学动力学会议。培养了8名博士和2名硕士。
结论摘要：
英文主题词Potential energy surface; Molecular spectroscopy; Quantum reaction dynamics; Non-adiabatic effect;Van der waals cluster
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期刊论文
Non-Born-Oppenheimer State-to-State Dynamics of the N(D-2) + H-2 -> NH((X)over-tilde(3)Sigma(-)) + H
Effects of reactant rotational excitation on H + O-2 -> OH plus O reaction rate constant: quantum wa
State-to-state quantum dynamics of the H((2)S) + O(2)((a)over-tilde(1)Delta(g)) -> O((3)P) + OH((X)o
Communication: State-to-state differential cross sections for H(2)O((B)over-tilde) photodissociation
Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N '-(2-oxo-1, 2-dihydro-pyrimidinyl)fo
A new ab initio potential-energy surface for NH2, (X(2)A ''). and quantum studies of NH2 vibrational
VIBRATIONALLY AVERAGED POTENTIAL ENERGY SURFACES AND PREDICTED INFRARED SPECTRA OF THE He-(OCO)-O-18
Theoretical investigation on rearrangement mechanism of 2-(2-methyiallyl)-3-(3-methylbnta-1, 2-dieny
Peptide Bond trans-cis Isomerization and Acylimine Formation in Chromophore Maturation of the Red Fl
Accurate quantum mechanical calculations of differential and integral cross sections and rate consta
Full-dimensional quantum dynamics of (A)over-tilde-state photodissociation of ammonia: Absorption sp
Computational study on the aminolysis of beta-hydroxy-alpha,beta-unsaturated ester via the favorable
Mechanistic insights into the H+O-2 -> OH+O reaction from quasi-classical trajectory studies on a ne
A new ab initio potential-energy surface for NH2(X(2)A '') and quantum studies of NH2 vibrational sp
Ab initio potential energy surfaces for both the ground ((X)over-tilde(1)A ') and excited ((A)over-t
A new potential energy surface and predicted infrared spectra of He-CO2: Dependence on the antisymme
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