化學(xué)反應(yīng)動(dòng)力學(xué)的若干前沿課題研究立項(xiàng)報(bào)告

戴東旭++楊學(xué)明++姜波

摘 要：化學(xué)是人類認(rèn)識(shí)和改造物質(zhì)世界的主要方法和工具之一，認(rèn)識(shí)和研究化學(xué)反應(yīng)的本質(zhì)及其規(guī)律是化學(xué)學(xué)科的一個(gè)重要研究方向。化學(xué)動(dòng)力學(xué)是一門從宏觀反應(yīng)速率到微觀的原子、分子以及量子態(tài)的水平上研究各種化學(xué)反應(yīng)的動(dòng)力學(xué)本質(zhì)及規(guī)律的學(xué)問(wèn)。探索和認(rèn)識(shí)化學(xué)反應(yīng)過(guò)程中的動(dòng)力學(xué)本質(zhì)對(duì)于推動(dòng)化學(xué)學(xué)科的發(fā)展發(fā)揮著極其重要的作用。在過(guò)去的幾十年中，化學(xué)動(dòng)力學(xué)研究取得一系列重大成就：揭示了化學(xué)反應(yīng)的本質(zhì)，弄清了大氣臭氧層破壞的機(jī)理以及重要表面催化反應(yīng)的機(jī)制，推進(jìn)了化學(xué)激光的發(fā)展，發(fā)現(xiàn)了碳-60分子等。1990年以來(lái)，有7項(xiàng)諾貝爾化學(xué)獎(jiǎng)的獲獎(jiǎng)內(nèi)容與化學(xué)反應(yīng)動(dòng)力學(xué)密切相關(guān)。這一切表明化學(xué)反應(yīng)動(dòng)力學(xué)是當(dāng)今最活躍、最前沿的研究領(lǐng)域之一，也是其他相關(guān)學(xué)科的重要基礎(chǔ)。近20年來(lái)，化學(xué)動(dòng)力學(xué)的研究已經(jīng)從宏觀層次深入到原子分子以及量子態(tài)的層次，時(shí)間尺度也從微秒、納秒走向飛秒、阿秒，研究的對(duì)象也從簡(jiǎn)單的氣相反應(yīng)體系擴(kuò)展到多元反應(yīng)以及界面等體系，為與能源和環(huán)境等重要科學(xué)技術(shù)相關(guān)的化學(xué)反應(yīng)過(guò)程的研究提供了重要的實(shí)驗(yàn)和理論基礎(chǔ)。該研究的主要目的是發(fā)展和利用國(guó)際先進(jìn)的動(dòng)力學(xué)實(shí)驗(yàn)技術(shù)和高精度動(dòng)力學(xué)理論相結(jié)合的方法，深入細(xì)致地研究若干重要化學(xué)過(guò)程中的動(dòng)力學(xué)機(jī)理，在原子分子的層次和量子態(tài)分辨水平上揭示基本化學(xué)動(dòng)力學(xué)規(guī)律。我們將以發(fā)展化學(xué)動(dòng)力學(xué)理論為主線，緊密結(jié)合能源、環(huán)境等領(lǐng)域的需求，開(kāi)展若干動(dòng)力學(xué)前沿課題的基礎(chǔ)性、原創(chuàng)性的研究工作。擬解決的關(guān)鍵科學(xué)問(wèn)題包括：（1）包括多原子體系在內(nèi)的基元化學(xué)反應(yīng)動(dòng)力學(xué)；（2）重要的燃燒反應(yīng)動(dòng)力學(xué)；（3）團(tuán)簇分子以及表面反應(yīng)動(dòng)力學(xué)；（4）分子的激發(fā)態(tài)動(dòng)力學(xué)行為（5）表面光化學(xué)反應(yīng)的微觀動(dòng)力學(xué)機(jī)理；（6）多原子體系以及表面反應(yīng)的動(dòng)力學(xué)理論和方法的發(fā)展與應(yīng)用。依據(jù)研究?jī)?nèi)容項(xiàng)目設(shè)置6個(gè)研究課題，我們將發(fā)展國(guó)際先進(jìn)的、原創(chuàng)的化學(xué)動(dòng)力學(xué)實(shí)驗(yàn)和理論方法，在若干重要化學(xué)過(guò)程的動(dòng)力學(xué)前沿領(lǐng)域做出原創(chuàng)性的成果，建設(shè)具有國(guó)際先進(jìn)水平的動(dòng)力學(xué)實(shí)驗(yàn)和理論研究基地。

關(guān)鍵詞：化學(xué)反應(yīng)動(dòng)力學(xué) 基元化學(xué)反應(yīng) 團(tuán)簇分子 表面化學(xué)動(dòng)力學(xué) 分子激發(fā)態(tài) 量子動(dòng)力學(xué)

The Proposal of the Studies on Several Front Subjects of Chemical Reaction Dynamics

Dai Dongxu Yang Xueming Jiang Bo

（Dalian Institute of Chemical Physics， Chinese Academy of Sciences）

Abstract：Understanding the natures and rules of chemical reactions is an important direction of research in chemistry. The chemical dynamics is a discipline which studies the dynamical natures and rules of various chemical reactions from macroscopic reaction rates to the microscopic mechanisms on atomic， molecular， and quantum state levels. The exploration and learning of the dynamical nature in the chemical reaction play a vital role in the development of chemistry discipline. Over the past decades， there have been a series of achievements in the research of chemical dynamics， such as the revelation of the nature of chemical reaction， the clarification of the mechanism of ozone depletion， the development of chemical lasers， the discovery of C60 molecule， etc. This program is aimed to study the dynamical mechanisms of several important chemical processes with depth and detail， revealed the fundamental rules of chemical dynamics on the atomic and molecular level with quantum-state resolved resolution， by developing and using the international advanced experimental techniques and high-precision dynamic theories. We will focus on the development of chemical dynamics theory and work on the fundamental and original research about several front dynamical subjects. These front subjects include the reaction dynamics on the polyatomic system， combustion chemical kinetics， reaction dynamics of cluster and surface， the dynamics of excited state molecule， photochemical dynamics on surface， and new methodologies for chemical cynamics and kinetics. According to the research content there are 6 subjects in this program， which are organized and implemented by the chief scientist and undertaken by Dalian Institute of Chemical Physics， CAS.， University of Science and Technology of China， Fudan University， Institute of Chemistry， CAS.， Tsinghua University， Peking University， Nanjing University， and Beijing Normal University respectively. The research team consists of 28 people， including one academician of CAS and 27 professors. We will publish 400 SCI papers， among which 40 papers in high-end academic journals such as JACS， PRL， and endeavour to publish our research results in Science or Nature. The budget of this program is 39.6 million RMB yuan.

Key Words：Chemical reaction dynamics； Elementary reaction； Cluster molecule； Chemical dynamics on suface； Molecular excited state； Quantum dynamics