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振动激发态分子的反应动力学研究
  • 项目名称：振动激发态分子的反应动力学研究
  • 项目类别：重大研究计划
  • 批准号：91221301
  • 申请代码：A04
  • 项目来源：国家自然科学基金
  • 研究期限：2013-01-01-2015-12-31
  • 项目负责人：张东辉
  • 负责人职称：研究员
  • 依托单位：中国科学院大连化学物理研究所
  • 批准年度：2012
中文摘要：

在重大研究计划“单量子态的探测及相互作用”的支持下，我们在分子单量子态制备与相互作用研究方面开展了一系列研究工作，在振动基态分子反应动力学研究与振动态激发分子束制备技术发展方面取得了重大进展。本集成项目拟紧密结合量子动力学理论与分子束实验，深入研究振动激发态H2,H2O,NH3，CH4等分子及其它们同位素取代物反应与光解动力学。振动激发的反应物分子在许多重要的燃烧、大气、星际化学反应过程中广泛存在并扮演了重要的角色，对人类的生产和生活具有实际的意义。实验上进一步发展基于相干激发的振动态激发分子束制备技术和分子量子态探测技术；理论上构建高精度势能面和发展多原子态-态动力学方法。研究不仅将极大提高我们的振动态激发分子动力学实验与理论研究能力，也将提高我们对振动态激发分子动力学本质机理及其在燃烧、大气、星际化学过程中所扮演角色的认识，帮助我们探索利用振动激发控制化学反应。

中文主题词： 振动激发态；反应动力学；量子动力学；势能面；微分截面
结论摘要：

英文主题词vibrational excitation；reaction dyanmics；quantum dynamics；potential energy surface；differential cross section

成果综合统计
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  • 期刊论文
  • 会议论文
  • 专利
  • 获奖
  • 著作
  • 58
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期刊论文
A general scaling rule for the collision energy dependence of a rotationally inelastic differential
A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional stateto-
Quantum and quasi-classical dynamics of the OH + CO→H + CO2 reaction on a new permutationally invari
Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate glob
State-to-state quantum versus classical dynamics study of the OH plus CO -> H + CO2 reaction in f
Theoretical Study of the State-to-State Photodissociation Dynamics of the Vibrationally Excited Wate
Accurate calculation of the potential energy curve and spectroscopic parameters of X2Σ+ state of 12M
High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of
Six-dimensional potential energy surface of the dissociative chemisorption of Hcl on Au(111) using n
Global Potential Energy Surface for the H+CH4 H-2+CH3 Reaction using Neural Networks
Accuracy of the centrifugal sudden approximation in the H + CHD3 -> H-2 + CD3 reaction
Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface
Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu
Effects of reagent rotational excitation on the H + CHD3 -> H-2 + CD3 reaction: A seven dimen
Trapped Abstraction in the O(D-1) + CHD3 -> OH + CD3 Reaction
Trapped Abstraction in the O(1D) + CHD3 → OH + CD3 Reaction
H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid dens
Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally media
State-to-state quantum dynamics of the N(4S) + C2(1Σ+) → CN(2Σ+) + C(3P) reaction
Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in it
Dissociative chemisorption dynamics of small molecules on metal surfaces
Ion–ion coincidence imaging of dissociative ionization dynamics of formic acid in intense laser fiel
Hexapole transmission spectrum of formaldehyde oxide
Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent po
Time-Dependent Wave Packet Study of the H2 + CH3 → H + CH4 Reaction
CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion
A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction
Nonadiabatic laser-induced orientation and alignment of rotational-state-selected CH3Br molecules
The modified quasi-quantum treatment of rotationally inelastic NO(X)–He scattering
Full-Dimensional Quantum Dynamics of Vibrationally Mediated Photodissociation of NH3 and ND3 on Coup
State to State Photodissociation Dynamics of Vibrationally Excited D2O in B Band
Communication: Separable potential energy surfaces from multiplicative artificial neural networks
A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reactio
Extremely short-lived reaction resonances in Cl+HD(v=1)→DCl+H due to chemical bond softening
Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network
基于新一代密度泛函和神经网络势能面的量子反应动力学计算
H＋D2O→HD＋OD反应的微分截面：一种全维态-态量子动力学计算
Low temperature rate constants for the N(4S) + CH(X2Pr) reaction. Implications for N2 formation cycl
Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(？X /？) prod
会议论文
Electron-Ion Differential Cross Section extracting from the High-order Above-Threshold Ionization sp
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